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IBS-ZINC00898522

 MMsINC code: MMs01758300
Type: Neutral
Formula: C23H18N2O2
SMILES:   Oc1nc2c(cccc2)c(c1)CN(C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H18N2O2/c26-22-15-18(20-13-7-8-14-21(20)24-22)16-25(19-11-5-2-6-12-19)23(27)17-9-3-1-4-10-17/h1-15H,16H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=141.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -5.55463  SlogP: 5.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197763  Sterimol/B1: 2.50058  Sterimol/B2: 4.82895  Sterimol/B3: 5.38971
  Sterimol/B4: 6.75864  Sterimol/L: 13.7496 
 
 Surface and Volume Properties
  Accessible surface: 564.577  Positive charged surface: 330.312  Negative charged surface: 232.03  Volume: 342.875
  Hydrophobic surface: 447.683  Hydrophilic surface: 116.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01758301
IBS-ZINC00898522