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PUBCHEM-ZINC00652288

 MMsINC code: MMs02720612
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccccc1Cn1nc(NC(=O)\C(=C\c2ccccc2)\c2ccccc2)cc1
InChI:   InChI=1/C25H20FN3O/c26-23-14-8-7-13-21(23)18-29-16-15-24(28-29)27-25(30)22(20-11-5-2-6-12-20)17-19-9-3-1-4-10-19/h1-17H,18H2,(H,27,28,30)/b22-17+

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Potential Energy
Epot(MMFF94)=101.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -6.34237  SlogP: 5.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721036  Sterimol/B1: 4.12596  Sterimol/B2: 4.18035  Sterimol/B3: 4.90561
  Sterimol/B4: 6.00672  Sterimol/L: 18.1618 
 
 Surface and Volume Properties
  Accessible surface: 682.142  Positive charged surface: 386.805  Negative charged surface: 295.337  Volume: 386.625
  Hydrophobic surface: 602.545  Hydrophilic surface: 79.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.