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PUBCHEM-ZINC06495314

 MMsINC code: MMs03767939
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2CN(CC3CCC3)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C16H20ClN3O/c1-10-7-20-15-12(9-19(10)8-11-3-2-4-11)5-13(17)6-14(15)18-16(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=106.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.72628  SlogP: 3.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099922  Sterimol/B1: 2.45816  Sterimol/B2: 3.27445  Sterimol/B3: 3.75647
  Sterimol/B4: 9.48314  Sterimol/L: 13.4017 
 
 Surface and Volume Properties
  Accessible surface: 512.681  Positive charged surface: 205.003  Negative charged surface: 156.795  Volume: 288.125
  Hydrophobic surface: 411.899  Hydrophilic surface: 100.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03767940
PUBCHEM-ZINC06495314