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PUBCHEM-ZINC00320744

 MMsINC code: MMs02653262
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC(=C2)C)c1NCc1ccccc1
InChI:   InChI=1/C21H19N3O/c1-15-11-12-24-19(13-15)23-20(17-9-5-6-10-18(17)25)21(24)22-14-16-7-3-2-4-8-16/h2-13,22,25H,14H2,1H3

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Potential Energy
Epot(MMFF94)=177.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.85497  SlogP: 5.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641849  Sterimol/B1: 2.55031  Sterimol/B2: 3.5997  Sterimol/B3: 3.75544
  Sterimol/B4: 10.5603  Sterimol/L: 15.1724 
 
 Surface and Volume Properties
  Accessible surface: 591.983  Positive charged surface: 338.705  Negative charged surface: 253.279  Volume: 327
  Hydrophobic surface: 538.417  Hydrophilic surface: 53.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.