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CHEMDIV-ZINC06916629

 MMsINC code: MMs01061531
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccc(cc1)C(NC1CCCCCCC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C23H26FN3O/c24-19-15-13-17(14-16-19)21(25-20-11-7-2-1-3-8-12-20)23-27-26-22(28-23)18-9-5-4-6-10-18/h4-6,9-10,13-16,20-21,25H,1-3,7-8,11-12H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=145.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -7.48869  SlogP: 5.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108308  Sterimol/B1: 3.41421  Sterimol/B2: 4.04349  Sterimol/B3: 4.28227
  Sterimol/B4: 8.56911  Sterimol/L: 17.2525 
 
 Surface and Volume Properties
  Accessible surface: 657.45  Positive charged surface: 388.971  Negative charged surface: 268.479  Volume: 372.125
  Hydrophobic surface: 592.577  Hydrophilic surface: 64.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01061532
CHEMDIV-ZINC06916629