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CHEMDIV-ZINC03055370

 MMsINC code: MMs00908734
Type: Neutral
Formula: C26H24FN3O
SMILES:   Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H24FN3O/c1-17(2)19-9-13-21(14-10-19)29-25-15-23(22-5-3-4-6-24(22)30-25)26(31)28-16-18-7-11-20(27)12-8-18/h3-15,17H,16H2,1-2H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.496 g/mol  logS: -7.61837  SlogP: 6.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367577  Sterimol/B1: 2.85186  Sterimol/B2: 3.87503  Sterimol/B3: 4.52749
  Sterimol/B4: 9.9606  Sterimol/L: 18.9224 
 
 Surface and Volume Properties
  Accessible surface: 721.812  Positive charged surface: 421.737  Negative charged surface: 294.94  Volume: 405.125
  Hydrophobic surface: 607.551  Hydrophilic surface: 114.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.