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CHEMBRIDGE-ZINC02819076

 MMsINC code: MMs00718470
Type: Neutral
Formula: C22H21NO3
SMILES:   O=C1N(CCCOC)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C22H21NO3/c1-26-12-6-11-23-21(24)19-17-13-7-2-3-8-14(13)18(20(19)22(23)25)16-10-5-4-9-15(16)17/h2-5,7-10,17-20H,6,11-12H2,1H3/t17-,18+,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.7033  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118911  Sterimol/B1: 2.82728  Sterimol/B2: 3.98138  Sterimol/B3: 4.01387
  Sterimol/B4: 6.70984  Sterimol/L: 17.2725 
 
 Surface and Volume Properties
  Accessible surface: 586.727  Positive charged surface: 396.39  Negative charged surface: 190.337  Volume: 331.875
  Hydrophobic surface: 522.075  Hydrophilic surface: 64.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.