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CHEMBRIDGE-ZINC04044515

 MMsINC code: MMs00760673
Type: Neutral
Formula: C17H26N4O3
SMILES:   OCCN1CCN(CC1)c1cc(N2CCCCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H26N4O3/c22-13-12-18-8-10-19(11-9-18)15-4-5-16(21(23)24)17(14-15)20-6-2-1-3-7-20/h4-5,14,22H,1-3,6-13H2

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Potential Energy
Epot(MMFF94)=205.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -2.62827  SlogP: 1.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756152  Sterimol/B1: 3.26772  Sterimol/B2: 3.68134  Sterimol/B3: 3.88802
  Sterimol/B4: 7.04899  Sterimol/L: 15.5589 
 
 Surface and Volume Properties
  Accessible surface: 589.52  Positive charged surface: 446.623  Negative charged surface: 142.897  Volume: 322.25
  Hydrophobic surface: 447.831  Hydrophilic surface: 141.689
 
 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


MMs00760674
CHEMBRIDGE-ZINC04044515