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CHEMBLOCK-ZINC04455697

 MMsINC code: MMs00551548
Type: Neutral
Formula: C15H22N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCN(CC1)C
InChI:   InChI=1/C15H22N4O2/c1-16-8-10-18(11-9-16)15-12-13(17-6-2-3-7-17)4-5-14(15)19(20)21/h4-5,12H,2-3,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=205.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -2.62904  SlogP: 1.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086927  Sterimol/B1: 2.9545  Sterimol/B2: 3.44137  Sterimol/B3: 3.66025
  Sterimol/B4: 8.10975  Sterimol/L: 14.4814 
 
 Surface and Volume Properties
  Accessible surface: 517.079  Positive charged surface: 393.162  Negative charged surface: 123.917  Volume: 283.25
  Hydrophobic surface: 422.938  Hydrophilic surface: 94.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00551549
CHEMBLOCK-ZINC04455697