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CHEMDIV-ZINC06769261

 MMsINC code: MMs01018459
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1ccccc1NC(=O)C(N1c2c(cccc2)C(=NCC1=O)c1ccccc1)CC
InChI:   InChI=1/C25H22FN3O2/c1-2-21(25(31)28-20-14-8-7-13-19(20)26)29-22-15-9-6-12-18(22)24(27-16-23(29)30)17-10-4-3-5-11-17/h3-15,21H,2,16H2,1H3,(H,28,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.61779  SlogP: 4.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161696  Sterimol/B1: 2.24955  Sterimol/B2: 4.40341  Sterimol/B3: 4.75056
  Sterimol/B4: 10.0323  Sterimol/L: 15.1875 
 
 Surface and Volume Properties
  Accessible surface: 666.405  Positive charged surface: 379.153  Negative charged surface: 287.252  Volume: 392.75
  Hydrophobic surface: 600.105  Hydrophilic surface: 66.3
 
 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.