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CHEMBRIDGE-ZINC01071952

 MMsINC code: MMs00658431
Type: Neutral
Formula: C23H23NO
SMILES:   O=C(NC(C1CCCC1)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H23NO/c25-23(21-16-8-14-17-9-6-7-15-20(17)21)24-22(19-12-4-5-13-19)18-10-2-1-3-11-18/h1-3,6-11,14-16,19,22H,4-5,12-13H2,(H,24,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -6.83594  SlogP: 5.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150345  Sterimol/B1: 2.48064  Sterimol/B2: 3.41052  Sterimol/B3: 5.3557
  Sterimol/B4: 9.34089  Sterimol/L: 15.3021 
 
 Surface and Volume Properties
  Accessible surface: 605.763  Positive charged surface: 365.721  Negative charged surface: 228.08  Volume: 342.375
  Hydrophobic surface: 588.213  Hydrophilic surface: 17.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.