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ASINEX-ZINC01863576

 MMsINC code: MMs00259236
Type: Neutral
Formula: C14H24N4O2+2
SMILES:   O=C(NCCC[N+](C)(C)C)c1cc([n+](cc1)C)\C=N\O
InChI:   InChI=1/C14H22N4O2/c1-17-8-6-12(10-13(17)11-16-20)14(19)15-7-5-9-18(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -0.08602  SlogP: 0.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265152  Sterimol/B1: 2.44587  Sterimol/B2: 3.5714  Sterimol/B3: 3.57722
  Sterimol/B4: 6.9787  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 567.484  Positive charged surface: 471.849  Negative charged surface: 95.6342  Volume: 287.625
  Hydrophobic surface: 327.976  Hydrophilic surface: 239.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.