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CHEMBLOCK-ZINC01095867

 MMsINC code: MMs00516162
Type: Neutral
Formula: C26H22N2O3
SMILES:   O1c2cc(ccc2OC1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C26H22N2O3/c1-16-6-8-17(9-7-16)26(29)28-13-12-20-19-4-2-3-5-21(19)27-24(20)25(28)18-10-11-22-23(14-18)31-15-30-22/h2-11,14,25,27H,12-13,15H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.01653  SlogP: 5.08839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272691  Sterimol/B1: 3.02417  Sterimol/B2: 3.56622  Sterimol/B3: 6.88237
  Sterimol/B4: 9.84894  Sterimol/L: 16.3372 
 
 Surface and Volume Properties
  Accessible surface: 650.199  Positive charged surface: 395.709  Negative charged surface: 248.792  Volume: 390
  Hydrophobic surface: 548.665  Hydrophilic surface: 101.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.