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PUBCHEM-ZINC05334576

 MMsINC code: MMs03242931
Type: Neutral
Formula: C18H17N3O
SMILES:   O(C(n1nnc2c1cccc2)C#Cc1ccc(cc1)C)CC
InChI:   InChI=1/C18H17N3O/c1-3-22-18(13-12-15-10-8-14(2)9-11-15)21-17-7-5-4-6-16(17)19-20-21/h4-11,18H,3H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.57131  SlogP: 3.42203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063725  Sterimol/B1: 2.06452  Sterimol/B2: 3.61615  Sterimol/B3: 4.15314
  Sterimol/B4: 10.0086  Sterimol/L: 15.3328 
 
 Surface and Volume Properties
  Accessible surface: 591.269  Positive charged surface: 326.752  Negative charged surface: 264.517  Volume: 298.75
  Hydrophobic surface: 496.499  Hydrophilic surface: 94.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.