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PUBCHEM-ZINC05749364

 MMsINC code: MMs03369919
Type: Neutral
Formula: C19H23BrN2O2
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H23BrN2O2/c20-16-6-12(1-2-17(16)23)11-21-22-18(24)10-19-7-13-3-14(8-19)5-15(4-13)9-19/h1-2,6,11,13-15,23H,3-5,7-10H2,(H,22,24)/b21-11+/t13-,14+,15-,19-

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Potential Energy
Epot(MMFF94)=101.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.309 g/mol  logS: -7.03868  SlogP: 4.2113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497998  Sterimol/B1: 2.69221  Sterimol/B2: 3.62114  Sterimol/B3: 3.69528
  Sterimol/B4: 6.83114  Sterimol/L: 17.4331 
 
 Surface and Volume Properties
  Accessible surface: 596.978  Positive charged surface: 381.786  Negative charged surface: 215.192  Volume: 334.125
  Hydrophobic surface: 491.491  Hydrophilic surface: 105.487
 
 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.