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ASINEX-ZINC04755700

 MMsINC code: MMs00369470
Type: Neutral
Formula: C15H25N5O2
SMILES:   O=C(NCCCNCCCN(C)C)\C(=N\O)\c1ncccc1
InChI:   InChI=1/C15H25N5O2/c1-20(2)12-6-9-16-8-5-11-18-15(21)14(19-22)13-7-3-4-10-17-13/h3-4,7,10,16,22H,5-6,8-9,11-12H2,1-2H3,(H,18,21)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -0.64073  SlogP: 0.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154836  Sterimol/B1: 2.41561  Sterimol/B2: 3.79258  Sterimol/B3: 5.02071
  Sterimol/B4: 5.64792  Sterimol/L: 19.5132 
 
 Surface and Volume Properties
  Accessible surface: 623.326  Positive charged surface: 500.349  Negative charged surface: 122.977  Volume: 312.125
  Hydrophobic surface: 476.256  Hydrophilic surface: 147.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00369471
ASINEX-ZINC04755700