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PUBCHEM-ZINC04618637

 MMsINC code: MMs03142389
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1ccc(NC(=O)CN2CCC(n3c4c(nc3)cccc4)CC2)cc1
InChI:   InChI=1/C20H21ClN4O/c21-15-5-7-16(8-6-15)23-20(26)13-24-11-9-17(10-12-24)25-14-22-18-3-1-2-4-19(18)25/h1-8,14,17H,9-13H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=80.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -4.87958  SlogP: 4.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526504  Sterimol/B1: 2.65863  Sterimol/B2: 4.18248  Sterimol/B3: 4.6106
  Sterimol/B4: 4.6689  Sterimol/L: 20.4662 
 
 Surface and Volume Properties
  Accessible surface: 635.98  Positive charged surface: 381.447  Negative charged surface: 254.532  Volume: 348.125
  Hydrophobic surface: 570.126  Hydrophilic surface: 65.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03142390
PUBCHEM-ZINC04618637