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CHEMDIV-ZINC06821076

 MMsINC code: MMs01043921
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1c(nnc1CC(=O)NCc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-13-7-9-15(10-8-13)18-21-20-17(23-18)11-16(22)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=56.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -5.63315  SlogP: 3.17029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218217  Sterimol/B1: 2.87093  Sterimol/B2: 3.03203  Sterimol/B3: 3.83275
  Sterimol/B4: 5.47808  Sterimol/L: 20.2666 
 
 Surface and Volume Properties
  Accessible surface: 600.532  Positive charged surface: 345.456  Negative charged surface: 255.076  Volume: 301.375
  Hydrophobic surface: 484.312  Hydrophilic surface: 116.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.