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CHEMBRIDGE-ZINC02024249

 MMsINC code: MMs00700513
Type: Neutral
Formula: C22H17NO
SMILES:   O1c2c(C=CC13N(c1c(-c4c3cccc4)cccc1)C)cccc2
InChI:   InChI=1/C22H17NO/c1-23-20-12-6-4-10-18(20)17-9-3-5-11-19(17)22(23)15-14-16-8-2-7-13-21(16)24-22/h2-15H,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.384 g/mol  logS: -6.38997  SlogP: 5.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183424  Sterimol/B1: 1.969  Sterimol/B2: 3.18594  Sterimol/B3: 6.55411
  Sterimol/B4: 7.191  Sterimol/L: 14.4978 
 
 Surface and Volume Properties
  Accessible surface: 521.793  Positive charged surface: 309.421  Negative charged surface: 209.026  Volume: 309.125
  Hydrophobic surface: 508.025  Hydrophilic surface: 13.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.