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CHEMDIV-ZINC02714206

 MMsINC code: MMs00885320
Type: Neutral
Formula: C24H23ClN4
SMILES:   Clc1cc(-n2cc(c3c2ncnc3N2CCCCC2)-c2ccccc2)ccc1C
InChI:   InChI=1/C24H23ClN4/c1-17-10-11-19(14-21(17)25)29-15-20(18-8-4-2-5-9-18)22-23(26-16-27-24(22)29)28-12-6-3-7-13-28/h2,4-5,8-11,14-16H,3,6-7,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -7.84653  SlogP: 6.03962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715786  Sterimol/B1: 3.50253  Sterimol/B2: 4.06932  Sterimol/B3: 5.66896
  Sterimol/B4: 5.9279  Sterimol/L: 17.4915 
 
 Surface and Volume Properties
  Accessible surface: 643.969  Positive charged surface: 400.622  Negative charged surface: 239.858  Volume: 391.125
  Hydrophobic surface: 579.062  Hydrophilic surface: 64.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.