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CHEMBRIDGE-ZINC04739194

 MMsINC code: MMs00781524
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NCC
InChI:   InChI=1/C13H20N4O2/c1-3-14-12-10-11(4-5-13(12)17(18)19)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -2.27292  SlogP: 1.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380703  Sterimol/B1: 2.5509  Sterimol/B2: 2.94957  Sterimol/B3: 3.28178
  Sterimol/B4: 7.67602  Sterimol/L: 14.4219 
 
 Surface and Volume Properties
  Accessible surface: 497.832  Positive charged surface: 358.496  Negative charged surface: 139.336  Volume: 258.375
  Hydrophobic surface: 373.352  Hydrophilic surface: 124.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00781525
CHEMBRIDGE-ZINC04739194