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CHEMBRIDGE-ZINC04688065

 MMsINC code: MMs00776935
Type: Neutral
Formula: C16H24N4O3
SMILES:   O1CCCC1CNc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N4O3/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14/h4-5,11,14,17H,2-3,6-10,12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=166.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.393 g/mol  logS: -2.64073  SlogP: 1.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382173  Sterimol/B1: 2.31762  Sterimol/B2: 3.0712  Sterimol/B3: 3.49495
  Sterimol/B4: 8.99105  Sterimol/L: 16.4577 
 
 Surface and Volume Properties
  Accessible surface: 578.005  Positive charged surface: 438.449  Negative charged surface: 139.556  Volume: 308.625
  Hydrophobic surface: 474.167  Hydrophilic surface: 103.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00776936
CHEMBRIDGE-ZINC04688065