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


CHEMDIV-ZINC02714411

 MMsINC code: MMs00885358
Type: Neutral
Formula: C24H23ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H23ClN4/c1-17-6-5-13-28(14-17)23-22-21(18-7-3-2-4-8-18)15-29(24(22)27-16-26-23)20-11-9-19(25)10-12-20/h2-4,7-12,15-17H,5-6,13-14H2,1H3/t17-/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)=128.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -7.88783  SlogP: 5.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111554  Sterimol/B1: 2.37367  Sterimol/B2: 4.57014  Sterimol/B3: 6.12079
  Sterimol/B4: 7.11207  Sterimol/L: 17.823 
 
 Surface and Volume Properties
  Accessible surface: 649.359  Positive charged surface: 396.922  Negative charged surface: 249.086  Volume: 392.625
  Hydrophobic surface: 564.154  Hydrophilic surface: 85.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.