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CHEMDIV-ZINC06750832

 MMsINC code: MMs01013645
Type: Neutral
Formula: C22H19FN4O2
SMILES:   Fc1ccc(cc1)CNCc1n(ccc1)-c1n(ncc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C22H19FN4O2/c23-17-10-8-16(9-11-17)13-24-14-19-7-4-12-26(19)21-20(22(28)29)15-25-27(21)18-5-2-1-3-6-18/h1-12,15,24H,13-14H2,(H,28,29)

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Potential Energy
Epot(MMFF94)=85.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.418 g/mol  logS: -3.93684  SlogP: 4.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19592  Sterimol/B1: 3.09118  Sterimol/B2: 4.86899  Sterimol/B3: 5.71216
  Sterimol/B4: 6.27452  Sterimol/L: 16.9072 
 
 Surface and Volume Properties
  Accessible surface: 627.561  Positive charged surface: 365.676  Negative charged surface: 261.886  Volume: 365.25
  Hydrophobic surface: 520.177  Hydrophilic surface: 107.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.