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IBS-ZINC04085565

 MMsINC code: MMs01879664
Type: Neutral
Formula: C23H18N2O2
SMILES:   o1c(ccc1C)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1
InChI:   InChI=1/C23H18N2O2/c1-13-10-11-19(27-13)17-12-25-22(14-6-2-3-7-15(14)23(25)26)21-20(17)16-8-4-5-9-18(16)24-21/h2-11,17,22,24H,12H2,1H3/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -5.64943  SlogP: 4.85552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10296  Sterimol/B1: 2.39991  Sterimol/B2: 3.7996  Sterimol/B3: 5.63369
  Sterimol/B4: 8.07389  Sterimol/L: 15.7627 
 
 Surface and Volume Properties
  Accessible surface: 590.001  Positive charged surface: 339.303  Negative charged surface: 246.697  Volume: 339.5
  Hydrophobic surface: 526.269  Hydrophilic surface: 63.732
 
 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.