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PUBCHEM-ZINC05974967

 MMsINC code: MMs03470657
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.186 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: 0.101255  Sterimol/B1: 2.61573  Sterimol/B2: 3.81354  Sterimol/B3: 5.00857
  Sterimol/B4: 6.59159  Sterimol/L: 15.9268 
 
 Surface and Volume Properties
  Accessible surface: 602.845  Positive charged surface: 356.549  Negative charged surface: 235.402  Volume: 345.25
  Hydrophobic surface: 562.458  Hydrophilic surface: 40.387
 
 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


MMs03470658
PUBCHEM-ZINC05974967