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ASINEX-ZINC04190718

 MMsINC code: MMs00316809
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-/m0/s1

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Potential Energy
Epot(MMFF94)=56.9383 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: 0.148929  Sterimol/B1: 3.84397  Sterimol/B2: 4.29037  Sterimol/B3: 5.38578
  Sterimol/B4: 7.56247  Sterimol/L: 13.393 
 
 Surface and Volume Properties
  Accessible surface: 568.476  Positive charged surface: 387.361  Negative charged surface: 147.927  Volume: 326.75
  Hydrophobic surface: 495.312  Hydrophilic surface: 73.164
 
 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


MMs00316810
ASINEX-ZINC04190718