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ENAMINE-ZINC06638481

 MMsINC code: MMs01688435
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(CC(=O)NCC(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C20H22N2O3/c23-19(13-21-20(24)14-25-16-9-2-1-3-10-16)22-18-12-6-8-15-7-4-5-11-17(15)18/h1-5,7,9-11,18H,6,8,12-14H2,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.44916  SlogP: 2.47087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327849  Sterimol/B1: 3.08239  Sterimol/B2: 3.9973  Sterimol/B3: 4.82467
  Sterimol/B4: 5.05921  Sterimol/L: 19.714 
 
 Surface and Volume Properties
  Accessible surface: 627.301  Positive charged surface: 396.973  Negative charged surface: 230.328  Volume: 331.5
  Hydrophobic surface: 527.02  Hydrophilic surface: 100.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.