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IBS-ZINC04084891

 MMsINC code: MMs01879349
Type: Neutral
Formula: C25H18N2O3
SMILES:   O1c2cc(ccc2OC1)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1
InChI:   InChI=1/C25H18N2O3/c28-25-16-6-2-1-5-15(16)24-23-22(17-7-3-4-8-19(17)26-23)18(12-27(24)25)14-9-10-20-21(11-14)30-13-29-20/h1-11,18,24,26H,12-13H2/t18-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -5.53957  SlogP: 4.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235164  Sterimol/B1: 3.04313  Sterimol/B2: 3.23468  Sterimol/B3: 5.4575
  Sterimol/B4: 9.29045  Sterimol/L: 14.2277 
 
 Surface and Volume Properties
  Accessible surface: 604.238  Positive charged surface: 361.276  Negative charged surface: 239.101  Volume: 362.375
  Hydrophobic surface: 500.239  Hydrophilic surface: 103.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.