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PUBCHEM-ZINC00713052

 MMsINC code: MMs02732334
Type: Neutral
Formula: C23H22N2O3
SMILES:   O(C(C(=O)Nc1ccc(cc1)C(=O)NCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C23H22N2O3/c1-17(28-21-10-6-3-7-11-21)22(26)25-20-14-12-19(13-15-20)23(27)24-16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,24,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.67293  SlogP: 4.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037966  Sterimol/B1: 2.16708  Sterimol/B2: 4.50339  Sterimol/B3: 5.55622
  Sterimol/B4: 5.72225  Sterimol/L: 20.8533 
 
 Surface and Volume Properties
  Accessible surface: 689.911  Positive charged surface: 393.843  Negative charged surface: 296.068  Volume: 372
  Hydrophobic surface: 581.133  Hydrophilic surface: 108.778
 
 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.