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PUBCHEM-ZINC01663555

 MMsINC code: MMs02818408
Type: Neutral
Formula: C25H19NO3
SMILES:   O1CC=2N(C=C(OCc3ccccc3)C(=O)C=2)c2cc(ccc12)-c1ccccc1
InChI:   InChI=1/C25H19NO3/c27-23-14-21-17-29-24-12-11-20(19-9-5-2-6-10-19)13-22(24)26(21)15-25(23)28-16-18-7-3-1-4-8-18/h1-15H,16-17H2

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Potential Energy
Epot(MMFF94)=137.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.431 g/mol  logS: -7.11633  SlogP: 5.3436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468117  Sterimol/B1: 3.59045  Sterimol/B2: 3.64234  Sterimol/B3: 5.14901
  Sterimol/B4: 8.79889  Sterimol/L: 16.3266 
 
 Surface and Volume Properties
  Accessible surface: 659.618  Positive charged surface: 335.711  Negative charged surface: 312.485  Volume: 367.625
  Hydrophobic surface: 578.981  Hydrophilic surface: 80.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.