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ENAMINE-ZINC05105444

 MMsINC code: MMs01586471
Type: Neutral
Formula: C23H22N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H22N2O4/c1-2-15-7-9-17(10-8-15)25-13-16(11-22(25)27)23(28)29-14-21(26)19-12-24-20-6-4-3-5-18(19)20/h3-10,12,16,24H,2,11,13-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.05468  SlogP: 3.50927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154812  Sterimol/B1: 2.41906  Sterimol/B2: 3.163  Sterimol/B3: 4.10004
  Sterimol/B4: 5.48662  Sterimol/L: 23.5755 
 
 Surface and Volume Properties
  Accessible surface: 689.421  Positive charged surface: 407.882  Negative charged surface: 276.007  Volume: 373.25
  Hydrophobic surface: 516.512  Hydrophilic surface: 172.909
 
 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.