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CHEMDIV-ZINC02690639

 MMsINC code: MMs00884444
Type: Neutral
Formula: C25H20FN3O2
SMILES:   Fc1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C25H20FN3O2/c1-30-19-9-3-16(4-10-19)14-29-15-22-24(17-5-7-18(26)8-6-17)27-28-25(22)21-13-20(31-2)11-12-23(21)29/h3-13,15H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=181.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.452 g/mol  logS: -6.76139  SlogP: 5.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873641  Sterimol/B1: 2.10071  Sterimol/B2: 2.33592  Sterimol/B3: 5.58964
  Sterimol/B4: 11.5471  Sterimol/L: 17.2432 
 
 Surface and Volume Properties
  Accessible surface: 671.694  Positive charged surface: 411.375  Negative charged surface: 260.318  Volume: 388.25
  Hydrophobic surface: 583.11  Hydrophilic surface: 88.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.