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PUBCHEM-ZINC04678892

 MMsINC code: MMs03154098
Type: Neutral
Formula: C25H24FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CN(Cc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C25H24FN3/c26-24-13-11-22(12-14-24)25-23(17-27-28-25)19-29(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20/h1-14,17H,15-16,18-19H2,(H,27,28)

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Potential Energy
Epot(MMFF94)=114.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.486 g/mol  logS: -5.9798  SlogP: 5.99347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695894  Sterimol/B1: 2.49348  Sterimol/B2: 2.99718  Sterimol/B3: 4.11531
  Sterimol/B4: 10.2495  Sterimol/L: 14.5574 
 
 Surface and Volume Properties
  Accessible surface: 620.897  Positive charged surface: 334.559  Negative charged surface: 286.339  Volume: 385.875
  Hydrophobic surface: 545.07  Hydrophilic surface: 75.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03154099
PUBCHEM-ZINC04678892