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ASINEX-ZINC04850201

 MMsINC code: MMs00381332
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1ccccc1OC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-5-8-12-20(17)31-4)29-15-13-28(14-16-29)19-11-7-6-10-18(19)24/h5-12,21H,13-16H2,1-4H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=201.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.89822  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176275  Sterimol/B1: 3.12471  Sterimol/B2: 3.30074  Sterimol/B3: 6.61232
  Sterimol/B4: 8.57581  Sterimol/L: 16.0805 
 
 Surface and Volume Properties
  Accessible surface: 673.636  Positive charged surface: 424.403  Negative charged surface: 217.816  Volume: 408.625
  Hydrophobic surface: 597.901  Hydrophilic surface: 75.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00381333
ASINEX-ZINC04850201