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ASINEX-ZINC04850203

 MMsINC code: MMs00381336
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(N2CCN(CC2)C(c2ccccc2OC)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)18-11-9-17(24)10-12-18/h5-12,21H,13-16H2,1-4H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=197.049 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: 0.187482  Sterimol/B1: 3.08413  Sterimol/B2: 3.81883  Sterimol/B3: 6.02346
  Sterimol/B4: 8.97299  Sterimol/L: 16.3826 
 
 Surface and Volume Properties
  Accessible surface: 669.409  Positive charged surface: 418.284  Negative charged surface: 219.708  Volume: 409.5
  Hydrophobic surface: 591.726  Hydrophilic surface: 77.683
 
 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


MMs00381337
ASINEX-ZINC04850203