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CHEMDIV-ZINC06866202

 MMsINC code: MMs01048401
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C18H17N3O2/c1-12-6-7-17-14(10-12)15(20-23-17)11-19-18(22)21-9-8-13-4-2-3-5-16(13)21/h2-7,10H,8-9,11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=47.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.39384  SlogP: 3.67489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107713  Sterimol/B1: 2.15956  Sterimol/B2: 3.32127  Sterimol/B3: 5.10924
  Sterimol/B4: 7.4814  Sterimol/L: 16.5964 
 
 Surface and Volume Properties
  Accessible surface: 564.454  Positive charged surface: 335.017  Negative charged surface: 224.94  Volume: 295.75
  Hydrophobic surface: 496.341  Hydrophilic surface: 68.113
 
 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.