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ASINEX-ZINC04190723

 MMsINC code: MMs00316811
Type: Neutral
Formula: C18H25N5O
SMILES:   Oc1ccc(cc1)C(N1CCCCC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C18H25N5O/c24-16-10-8-14(9-11-16)17(22-12-4-1-5-13-22)18-19-20-21-23(18)15-6-2-3-7-15/h8-11,15,17,24H,1-7,12-13H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -2.04876  SlogP: 3.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138684  Sterimol/B1: 2.4524  Sterimol/B2: 4.92411  Sterimol/B3: 5.68697
  Sterimol/B4: 7.99664  Sterimol/L: 13.373 
 
 Surface and Volume Properties
  Accessible surface: 565.223  Positive charged surface: 382.956  Negative charged surface: 149.397  Volume: 326.625
  Hydrophobic surface: 491.981  Hydrophilic surface: 73.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00316812
ASINEX-ZINC04190723