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PUBCHEM-ZINC00482216

 MMsINC code: MMs02690569
Type: Neutral
Formula: C20H22N2O3
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C20H22N2O3/c23-19(13-15-5-2-1-3-6-15)22-17-10-8-16(9-11-17)20(24)21-14-18-7-4-12-25-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,21,24)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.25749  SlogP: 2.77657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376127  Sterimol/B1: 2.4016  Sterimol/B2: 3.22032  Sterimol/B3: 4.38001
  Sterimol/B4: 8.17908  Sterimol/L: 18.7072 
 
 Surface and Volume Properties
  Accessible surface: 640.919  Positive charged surface: 425.707  Negative charged surface: 215.212  Volume: 333.5
  Hydrophobic surface: 551.806  Hydrophilic surface: 89.113
 
 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.