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ENAMINE-ZINC02721249

 MMsINC code: MMs01286268
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCc1nc2c(n1CCC)cccc2)CC
InChI:   InChI=1/C14H19N3O/c1-3-9-17-12-8-6-5-7-11(12)16-13(17)10-15-14(18)4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=17.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.41465  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778913  Sterimol/B1: 2.08319  Sterimol/B2: 2.82522  Sterimol/B3: 3.61923
  Sterimol/B4: 8.49873  Sterimol/L: 14.863 
 
 Surface and Volume Properties
  Accessible surface: 500.539  Positive charged surface: 332.201  Negative charged surface: 168.338  Volume: 254.625
  Hydrophobic surface: 383.017  Hydrophilic surface: 117.522
 
 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.