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ENAMINE-ZINC03257821

 MMsINC code: MMs01334696
Type: Neutral
Formula: C19H19N3O
SMILES:   O=C1CC(Cc2nc3n(nc(c3cc12)C)-c1ccccc1)(C)C
InChI:   InChI=1/C19H19N3O/c1-12-14-9-15-16(10-19(2,3)11-17(15)23)20-18(14)22(21-12)13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=101.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -5.43361  SlogP: 3.88399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598649  Sterimol/B1: 1.969  Sterimol/B2: 3.16405  Sterimol/B3: 3.63631
  Sterimol/B4: 9.50561  Sterimol/L: 14.6945 
 
 Surface and Volume Properties
  Accessible surface: 546.788  Positive charged surface: 324.982  Negative charged surface: 216.405  Volume: 303.5
  Hydrophobic surface: 462.055  Hydrophilic surface: 84.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.