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CHEMBRIDGE-ZINC01161075

 MMsINC code: MMs00676031
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(cc(c1)C)C
InChI:   InChI=1/C26H21NO2/c1-14-11-15(2)13-16(12-14)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-13,21-24H,1-2H3/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.13059  SlogP: 4.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120946  Sterimol/B1: 2.39016  Sterimol/B2: 4.28776  Sterimol/B3: 4.40315
  Sterimol/B4: 8.30764  Sterimol/L: 16.213 
 
 Surface and Volume Properties
  Accessible surface: 605.438  Positive charged surface: 356.123  Negative charged surface: 249.315  Volume: 369
  Hydrophobic surface: 548.622  Hydrophilic surface: 56.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.