logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04185423

 MMsINC code: MMs03097070
Type: Neutral
Formula: C32H37N5O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)C(CC)c1ccccc1)c1ccccc1)CC(=O)NCCc1n
cccc1
InChI:   InChI=1/C32H37N5O3/c1-2-28(25-11-5-3-6-12-25)30(39)35-21-17-32(18-22-35)31(40)36(24-37(32)27-14-7-4-8-15-27)23-29(38)34-20-16-26-13-9-10-19-33-26/h3-15,19,28H,2,16-18,20-24H2,1H3,(H,34,38)/t28-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=214.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.68 g/mol  logS: -5.29525  SlogP: 3.60157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1159  Sterimol/B1: 4.26368  Sterimol/B2: 5.52933  Sterimol/B3: 6.9719
  Sterimol/B4: 7.94231  Sterimol/L: 20.5081 
 
 Surface and Volume Properties
  Accessible surface: 865.24  Positive charged surface: 576.068  Negative charged surface: 289.172  Volume: 530.125
  Hydrophobic surface: 755.651  Hydrophilic surface: 109.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.