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ASINEX-ZINC04388722

 MMsINC code: MMs00332337
Type: Neutral
Formula: C21H25FN6O2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C(=O)c1occc1)C(C)C
InChI:   InChI=1/C21H25FN6O2/c1-15(2)19(20-23-24-25-28(20)14-16-5-7-17(22)8-6-16)26-9-11-27(12-10-26)21(29)18-4-3-13-30-18/h3-8,13,15,19H,9-12,14H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=117.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -3.46126  SlogP: 2.9705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147371  Sterimol/B1: 2.36803  Sterimol/B2: 4.17834  Sterimol/B3: 4.60735
  Sterimol/B4: 10.3323  Sterimol/L: 14.6239 
 
 Surface and Volume Properties
  Accessible surface: 635.807  Positive charged surface: 354.404  Negative charged surface: 248.748  Volume: 384.125
  Hydrophobic surface: 530.363  Hydrophilic surface: 105.444
 
 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


MMs00332338
ASINEX-ZINC04388722