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ASINEX-ZINC04217672

 MMsINC code: MMs00318681
Type: Neutral
Formula: C17H25N3O2
SMILES:   O1CCCC1CNC(=O)c1cccnc1N1CC(CCC1)C
InChI:   InChI=1/C17H25N3O2/c1-13-5-3-9-20(12-13)16-15(7-2-8-18-16)17(21)19-11-14-6-4-10-22-14/h2,7-8,13-14H,3-6,9-12H2,1H3,(H,19,21)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=102.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.16248  SlogP: 2.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935776  Sterimol/B1: 2.30032  Sterimol/B2: 2.49288  Sterimol/B3: 5.93831
  Sterimol/B4: 8.62986  Sterimol/L: 15.4962 
 
 Surface and Volume Properties
  Accessible surface: 576.879  Positive charged surface: 463.215  Negative charged surface: 113.664  Volume: 308.25
  Hydrophobic surface: 510.669  Hydrophilic surface: 66.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.