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ENAMINE-ZINC05536992

 MMsINC code: MMs01620657
Type: Neutral
Formula: C23H22N2O4
SMILES:   o1c(nc(C(OCC(=O)NC2CCCc3c2cccc3)=O)c1C)-c1ccccc1
InChI:   InChI=1/C23H22N2O4/c1-15-21(25-22(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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -6.57444  SlogP: 4.09609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628583  Sterimol/B1: 2.11068  Sterimol/B2: 3.89747  Sterimol/B3: 4.95298
  Sterimol/B4: 9.41565  Sterimol/L: 19.2052 
 
 Surface and Volume Properties
  Accessible surface: 696.334  Positive charged surface: 426.675  Negative charged surface: 269.659  Volume: 373.875
  Hydrophobic surface: 596.698  Hydrophilic surface: 99.636
 
 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.