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


CHEMDIV-ZINC04793026

 MMsINC code: MMs00956697
Type: Neutral
Formula: C27H29N3O4
SMILES:   O1CCOC12CCN(CC2)C(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C27H29N3O4/c1-28-17-21(18-7-5-6-10-22(18)28)24-23(19-8-3-4-9-20(19)25(31)29(24)2)26(32)30-13-11-27(12-14-30)33-15-16-34-27/h3-10,17,23-24H,11-16H2,1-2H3/t23-,24+/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)=100.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -4.5443  SlogP: 3.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173237  Sterimol/B1: 4.7965  Sterimol/B2: 5.26342  Sterimol/B3: 5.70278
  Sterimol/B4: 7.55611  Sterimol/L: 15.7753 
 
 Surface and Volume Properties
  Accessible surface: 694.078  Positive charged surface: 493.86  Negative charged surface: 196.289  Volume: 440.125
  Hydrophobic surface: 630.97  Hydrophilic surface: 63.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.