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CHEMDIV-ZINC06839374

 MMsINC code: MMs01045312
Type: Neutral
Formula: C19H18N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CC=C)c1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-3-11-21(15-7-5-4-6-8-15)19(22)13-17-16-12-14(2)9-10-18(16)23-20-17/h3-10,12H,1,11,13H2,2H3

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Potential Energy
Epot(MMFF94)=85.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.92645  SlogP: 3.89789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204309  Sterimol/B1: 1.97592  Sterimol/B2: 4.59684  Sterimol/B3: 5.27035
  Sterimol/B4: 7.38749  Sterimol/L: 14.7536 
 
 Surface and Volume Properties
  Accessible surface: 567.587  Positive charged surface: 310.249  Negative charged surface: 253.704  Volume: 307.5
  Hydrophobic surface: 471.047  Hydrophilic surface: 96.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.