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CHEMDIV-ZINC06780284

 MMsINC code: MMs01021088
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4cccnc4)c3C)cc2)C(=O)CC12CCCC2
InChI:   InChI=1/C23H22N2O4/c1-14-19-17(28-21(14)22(27)25-13-15-5-4-10-24-12-15)6-7-18-20(19)16(26)11-23(29-18)8-2-3-9-23/h4-7,10,12H,2-3,8-9,11,13H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=94.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.14146  SlogP: 4.61062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406192  Sterimol/B1: 2.04263  Sterimol/B2: 3.26162  Sterimol/B3: 4.36137
  Sterimol/B4: 7.46233  Sterimol/L: 20.2777 
 
 Surface and Volume Properties
  Accessible surface: 649.127  Positive charged surface: 451.442  Negative charged surface: 192.313  Volume: 366.5
  Hydrophobic surface: 558.467  Hydrophilic surface: 90.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.