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CHEMDIV-ZINC03049820

 MMsINC code: MMs00908431
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1cc(NC(=O)CN2c3c(cccc3)C(=NC(C)C2=O)c2ccccc2)ccc1C
InChI:   InChI=1/C25H22FN3O2/c1-16-12-13-19(14-21(16)26)28-23(30)15-29-22-11-7-6-10-20(22)24(27-17(2)25(29)31)18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,28,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.57649  SlogP: 4.34532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619143  Sterimol/B1: 3.37488  Sterimol/B2: 4.44149  Sterimol/B3: 5.00402
  Sterimol/B4: 5.63093  Sterimol/L: 19.9584 
 
 Surface and Volume Properties
  Accessible surface: 691.277  Positive charged surface: 400.09  Negative charged surface: 291.187  Volume: 394.375
  Hydrophobic surface: 608.279  Hydrophilic surface: 82.998
 
 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.