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IBS-ZINC04086954

 MMsINC code: MMs01879816
Type: Neutral
Formula: C24H18N2O
SMILES:   O=C1N2CC(c3c([nH]c4c3cccc4)C2c2c1cccc2)c1ccccc1
InChI:   InChI=1/C24H18N2O/c27-24-17-11-5-4-10-16(17)23-22-21(18-12-6-7-13-20(18)25-22)19(14-26(23)24)15-8-2-1-3-9-15/h1-13,19,23,25H,14H2/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.421 g/mol  logS: -5.58447  SlogP: 4.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236807  Sterimol/B1: 2.17681  Sterimol/B2: 2.3113  Sterimol/B3: 6.62948
  Sterimol/B4: 9.61532  Sterimol/L: 13.6768 
 
 Surface and Volume Properties
  Accessible surface: 566.305  Positive charged surface: 316.011  Negative charged surface: 246.19  Volume: 339.125
  Hydrophobic surface: 519.397  Hydrophilic surface: 46.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.