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PUBCHEM-ZINC06345421

 MMsINC code: MMs03678892
Type: Neutral
Formula: C20H24N2O3
SMILES:   OCC(NC(=O)c1cc2c(cc1)cccc2)C(=O)N1CCCCCC1
InChI:   InChI=1/C20H24N2O3/c23-14-18(20(25)22-11-5-1-2-6-12-22)21-19(24)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13,18,23H,1-2,5-6,11-12,14H2,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.22885  SlogP: 2.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094598  Sterimol/B1: 3.42774  Sterimol/B2: 4.09333  Sterimol/B3: 4.92253
  Sterimol/B4: 5.29479  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 601.782  Positive charged surface: 387.127  Negative charged surface: 204.364  Volume: 335.25
  Hydrophobic surface: 502.391  Hydrophilic surface: 99.391
 
 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.