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PUBCHEM-ZINC06565914

 MMsINC code: MMs03801134
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(n1ccnc1)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H19N3O/c18-13(17-2-1-15-9-17)16-14-6-10-3-11(7-14)5-12(4-10)8-14/h1-2,9-12H,3-8H2,(H,16,18)/t10-,11+,12-,14-

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Potential Energy
Epot(MMFF94)=57.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.93812  SlogP: 2.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14233  Sterimol/B1: 3.62417  Sterimol/B2: 3.62508  Sterimol/B3: 3.85793
  Sterimol/B4: 3.88341  Sterimol/L: 13.5212 
 
 Surface and Volume Properties
  Accessible surface: 440.381  Positive charged surface: 344.18  Negative charged surface: 96.2005  Volume: 236.5
  Hydrophobic surface: 372.682  Hydrophilic surface: 67.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.