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COMGENEX-ZINC04709475

 MMsINC code: MMs01153718
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C24H27ClN4O/c1-4-27-11-13-28(14-12-27)24(30)23-16-21(19-7-5-6-8-20(19)25)26-29(23)22-10-9-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -5.86965  SlogP: 4.58724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12464  Sterimol/B1: 3.35887  Sterimol/B2: 5.10731  Sterimol/B3: 6.28906
  Sterimol/B4: 9.46819  Sterimol/L: 15.785 
 
 Surface and Volume Properties
  Accessible surface: 696.582  Positive charged surface: 447.994  Negative charged surface: 248.587  Volume: 412.125
  Hydrophobic surface: 646.27  Hydrophilic surface: 50.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01153719
COMGENEX-ZINC04709475