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NCID-ZINC01645805

 MMsINC code: MMs02286568
Type: Neutral
Formula: C17H20N2O3
SMILES:   O=C1NC(=O)N(C=C1)CC1(CC(C1)Cc1ccccc1)CO
InChI:   InChI=1/C17H20N2O3/c20-12-17(11-19-7-6-15(21)18-16(19)22)9-14(10-17)8-13-4-2-1-3-5-13/h1-7,14,20H,8-12H2,(H,18,21,22)/t14-,17+

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Potential Energy
Epot(MMFF94)=33.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.14039  SlogP: 1.68327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766249  Sterimol/B1: 2.56497  Sterimol/B2: 4.06037  Sterimol/B3: 4.47296
  Sterimol/B4: 5.73122  Sterimol/L: 15.7649 
 
 Surface and Volume Properties
  Accessible surface: 531.147  Positive charged surface: 286.898  Negative charged surface: 189.821  Volume: 291.125
  Hydrophobic surface: 379.495  Hydrophilic surface: 151.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.