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NANOSIN-ZINC04256581

 MMsINC code: MMs02204834
Type: Neutral
Formula: C15H20N4O2
SMILES:   O=[N+]([O-])c1cc2c(nccc2NCCN(CC)CC)cc1
InChI:   InChI=1/C15H20N4O2/c1-3-18(4-2)10-9-17-15-7-8-16-14-6-5-12(19(20)21)11-13(14)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -3.11242  SlogP: 2.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552085  Sterimol/B1: 2.71359  Sterimol/B2: 4.18215  Sterimol/B3: 4.61317
  Sterimol/B4: 6.72691  Sterimol/L: 15.2627 
 
 Surface and Volume Properties
  Accessible surface: 539.913  Positive charged surface: 341.345  Negative charged surface: 194.087  Volume: 282.75
  Hydrophobic surface: 383.941  Hydrophilic surface: 155.972
 
 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


MMs02204835
NANOSIN-ZINC04256581