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ENAMINE-ZINC03497230

 MMsINC code: MMs01474436
Type: Neutral
Formula: C23H22N2O4
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC2CCCc3c2cccc3)=O)c1C
InChI:   InChI=1/C23H22N2O4/c1-15-21(22(25-29-15)17-9-3-2-4-10-17)23(27)28-14-20(26)24-19-13-7-11-16-8-5-6-12-18(16)19/h2-6,8-10,12,19H,7,11,13-14H2,1H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.96286  SlogP: 4.09609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345483  Sterimol/B1: 2.35534  Sterimol/B2: 3.21054  Sterimol/B3: 3.60967
  Sterimol/B4: 9.95314  Sterimol/L: 17.6851 
 
 Surface and Volume Properties
  Accessible surface: 674.276  Positive charged surface: 381.583  Negative charged surface: 292.693  Volume: 371.125
  Hydrophobic surface: 579.693  Hydrophilic surface: 94.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.