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


NCID-ZINC05616144

 MMsINC code: MMs02480782
Type: Neutral
Formula: C29H30ClN5O
SMILES:   Clc1cc(N2CCN(CC2)CCC(=O)N2CCc3c([nH]c4c3cccc4)C2c2cccnc2)ccc
1
InChI:   InChI=1/C29H30ClN5O/c30-22-6-3-7-23(19-22)34-17-15-33(16-18-34)13-11-27(36)35-14-10-25-24-8-1-2-9-26(24)32-28(25)29(35)21-5-4-12-31-20-21/h1-9,12,19-20,29,32H,10-11,13-18H2/t29-/m0/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)=175.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.046 g/mol  logS: -4.94616  SlogP: 4.99817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672505  Sterimol/B1: 2.39228  Sterimol/B2: 3.41178  Sterimol/B3: 5.20655
  Sterimol/B4: 10.73  Sterimol/L: 21.9114 
 
 Surface and Volume Properties
  Accessible surface: 809.641  Positive charged surface: 519.465  Negative charged surface: 284.56  Volume: 477.375
  Hydrophobic surface: 731.704  Hydrophilic surface: 77.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02480783
NCID-ZINC05616144