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ASINEX-ZINC04045570

 MMsINC code: MMs00298380
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(NCCCN(C)C)cc1
InChI:   InChI=1/C14H18N4O2/c1-17(2)10-4-9-15-12-6-7-13(18(19)20)11-5-3-8-16-14(11)12/h3,5-8,15H,4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.65977  SlogP: 2.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232952  Sterimol/B1: 2.39959  Sterimol/B2: 3.75027  Sterimol/B3: 4.2848
  Sterimol/B4: 5.85515  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 521.161  Positive charged surface: 367.724  Negative charged surface: 148.298  Volume: 265.25
  Hydrophobic surface: 411.222  Hydrophilic surface: 109.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00298381
ASINEX-ZINC04045570