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ASINEX-ZINC04967719

 MMsINC code: MMs00416586
Type: Neutral
Formula: C20H21F2N5O
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1)Cc1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C20H21F2N5O/c21-17-5-1-15(2-6-17)13-27-19(23-24-25-27)14-26-11-9-20(28,10-12-26)16-3-7-18(22)8-4-16/h1-8,28H,9-14H2

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Potential Energy
Epot(MMFF94)=80.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.418 g/mol  logS: -3.40834  SlogP: 3.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898063  Sterimol/B1: 2.67347  Sterimol/B2: 3.82051  Sterimol/B3: 5.16727
  Sterimol/B4: 5.46828  Sterimol/L: 18.5454 
 
 Surface and Volume Properties
  Accessible surface: 612.509  Positive charged surface: 325.362  Negative charged surface: 252.973  Volume: 350.25
  Hydrophobic surface: 534.631  Hydrophilic surface: 77.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00416587
ASINEX-ZINC04967719