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PUBCHEM-ZINC06794786

 MMsINC code: MMs03862462
Type: Neutral
Formula: C21H24N2O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H24N2O3/c1-15(16-7-3-2-4-8-16)20(25)22-19(14-24)21(26)23-12-11-17-9-5-6-10-18(17)13-23/h2-10,15,19,24H,11-14H2,1H3,(H,22,25)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.61006  SlogP: 2.11847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757986  Sterimol/B1: 2.38698  Sterimol/B2: 2.56961  Sterimol/B3: 5.85519
  Sterimol/B4: 7.17556  Sterimol/L: 17.8855 
 
 Surface and Volume Properties
  Accessible surface: 628.072  Positive charged surface: 405.081  Negative charged surface: 222.991  Volume: 351.125
  Hydrophobic surface: 512.907  Hydrophilic surface: 115.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.