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PUBCHEM-ZINC05974964

 MMsINC code: MMs03470651
Type: Neutral
Formula: C22H20FN3
SMILES:   Fc1ccc(cc1)C(NCc1c2c(ccc1)cccc2)Cn1ccnc1
InChI:   InChI=1/C22H20FN3/c23-20-10-8-18(9-11-20)22(15-26-13-12-24-16-26)25-14-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,16,22,25H,14-15H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.421 g/mol  logS: -5.35871  SlogP: 5.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922892  Sterimol/B1: 3.08368  Sterimol/B2: 3.88503  Sterimol/B3: 5.79942
  Sterimol/B4: 6.51736  Sterimol/L: 15.1554 
 
 Surface and Volume Properties
  Accessible surface: 586.649  Positive charged surface: 343.9  Negative charged surface: 231.909  Volume: 343.875
  Hydrophobic surface: 549.024  Hydrophilic surface: 37.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03470652
PUBCHEM-ZINC05974964