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CHEMDIV-ZINC06795783

 MMsINC code: MMs01025199
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNCc2cc(ccc2)C)c1C(O)=O
InChI:   InChI=1/C26H25FN2O2/c1-17-4-3-5-20(12-17)14-28-15-23-22-11-6-18(2)13-24(22)29(25(23)26(30)31)16-19-7-9-21(27)10-8-19/h3-13,28H,14-16H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -6.21023  SlogP: 6.23274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614147  Sterimol/B1: 3.34688  Sterimol/B2: 4.24595  Sterimol/B3: 5.48173
  Sterimol/B4: 6.98426  Sterimol/L: 18.5758 
 
 Surface and Volume Properties
  Accessible surface: 706.613  Positive charged surface: 412.5  Negative charged surface: 289.238  Volume: 411.875
  Hydrophobic surface: 610.274  Hydrophilic surface: 96.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.