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ASINEX-ZINC04968829

 MMsINC code: MMs00417903
Type: Neutral
Formula: C15H23N5O
SMILES:   O=C(NC1CCCC1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H23N5O/c21-14(18-13-4-1-2-5-13)12-19-8-10-20(11-9-19)15-16-6-3-7-17-15/h3,6-7,13H,1-2,4-5,8-12H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=101.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -1.99211  SlogP: 0.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374681  Sterimol/B1: 2.99325  Sterimol/B2: 3.32776  Sterimol/B3: 3.65385
  Sterimol/B4: 5.36028  Sterimol/L: 18.1779 
 
 Surface and Volume Properties
  Accessible surface: 557.281  Positive charged surface: 465.897  Negative charged surface: 91.3835  Volume: 289.125
  Hydrophobic surface: 486.821  Hydrophilic surface: 70.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00417904
ASINEX-ZINC04968829