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CHEMDIV-ZINC03902680

 MMsINC code: MMs00918507
Type: Neutral
Formula: C22H13NO
SMILES:   O=C1c2c(-c3nc(cc4c3c1ccc4)-c1ccccc1)cccc2
InChI:   InChI=1/C22H13NO/c24-22-17-11-5-4-10-16(17)21-20-15(9-6-12-18(20)22)13-19(23-21)14-7-2-1-3-8-14/h1-13H

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Potential Energy
Epot(MMFF94)=93.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.352 g/mol  logS: -7.22229  SlogP: 5.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09421e-07  Sterimol/B1: 2.09752  Sterimol/B2: 2.10001  Sterimol/B3: 4.9056
  Sterimol/B4: 7.58231  Sterimol/L: 14.7292 
 
 Surface and Volume Properties
  Accessible surface: 526.543  Positive charged surface: 247.561  Negative charged surface: 256.84  Volume: 301
  Hydrophobic surface: 474.217  Hydrophilic surface: 52.326
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.