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CHEMDIV-ZINC02688726

 MMsINC code: MMs00884161
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(OCC)cc2)c2c1cccc2
InChI:   InChI=1/C25H20FN3O/c1-2-30-20-12-10-18(11-13-20)24-22-16-29(15-17-6-5-7-19(26)14-17)23-9-4-3-8-21(23)25(22)28-27-24/h3-14,16H,2,15H2,1H3

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Potential Energy
Epot(MMFF94)=167.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -7.03822  SlogP: 5.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466056  Sterimol/B1: 3.24062  Sterimol/B2: 4.08269  Sterimol/B3: 5.04435
  Sterimol/B4: 6.83576  Sterimol/L: 17.6403 
 
 Surface and Volume Properties
  Accessible surface: 663.153  Positive charged surface: 364.018  Negative charged surface: 299.135  Volume: 380.25
  Hydrophobic surface: 567.653  Hydrophilic surface: 95.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.