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COMGENEX-ZINC06663949

 MMsINC code: MMs01177100
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1ccccc1C(=O)N(Cc1c[nH]nc1-c1ccccc1)CC1N(CCC1)CC
InChI:   InChI=1/C24H27ClN4O/c1-2-28-14-8-11-20(28)17-29(24(30)21-12-6-7-13-22(21)25)16-19-15-26-27-23(19)18-9-4-3-5-10-18/h3-7,9-10,12-13,15,20H,2,8,11,14,16-17H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -5.53591  SlogP: 5.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144975  Sterimol/B1: 3.08458  Sterimol/B2: 3.43747  Sterimol/B3: 5.66865
  Sterimol/B4: 9.6676  Sterimol/L: 16.166 
 
 Surface and Volume Properties
  Accessible surface: 667.14  Positive charged surface: 394.358  Negative charged surface: 272.782  Volume: 407.375
  Hydrophobic surface: 546.572  Hydrophilic surface: 120.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01177101
COMGENEX-ZINC06663949