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CHEMBRIDGE-ZINC04267216

 MMsINC code: MMs00766927
Type: Neutral
Formula: C23H23NO3
SMILES:   O=C1N(CCCO)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23NO3/c25-15-7-14-24-22(26)20-18(16-8-3-1-4-9-16)12-13-19(21(20)23(24)27)17-10-5-2-6-11-17/h1-6,8-13,18-21,25H,7,14-15H2/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -3.76798  SlogP: 3.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174748  Sterimol/B1: 2.097  Sterimol/B2: 3.35986  Sterimol/B3: 4.42913
  Sterimol/B4: 9.28584  Sterimol/L: 13.8348 
 
 Surface and Volume Properties
  Accessible surface: 594.744  Positive charged surface: 385.771  Negative charged surface: 208.973  Volume: 353.125
  Hydrophobic surface: 485.719  Hydrophilic surface: 109.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.