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IFLAB-ZINC03911735

 MMsINC code: MMs02006788
Type: Neutral
Formula: C23H20N2O2
SMILES:   Oc1nc2cc(ccc2cc1CCNC(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C23H20N2O2/c1-15-6-7-18-14-20(23(27)25-21(18)12-15)10-11-24-22(26)19-9-8-16-4-2-3-5-17(16)13-19/h2-9,12-14H,10-11H2,1H3,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=82.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -6.25003  SlogP: 4.37449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353623  Sterimol/B1: 3.41477  Sterimol/B2: 3.57116  Sterimol/B3: 4.76755
  Sterimol/B4: 4.84218  Sterimol/L: 21.9294 
 
 Surface and Volume Properties
  Accessible surface: 644.009  Positive charged surface: 355.099  Negative charged surface: 273.219  Volume: 351.25
  Hydrophobic surface: 529.91  Hydrophilic surface: 114.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.