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CHEMBRIDGE-ZINC04703600

 MMsINC code: MMs00778886
Type: Neutral
Formula: C17H24N4O4
SMILES:   O1CCCC1CNc1cc(N2CCN(CC2)C(=O)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C17H24N4O4/c1-13(22)19-6-8-20(9-7-19)14-4-5-17(21(23)24)16(11-14)18-12-15-3-2-10-25-15/h4-5,11,15,18H,2-3,6-10,12H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -2.81678  SlogP: 1.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477278  Sterimol/B1: 2.23888  Sterimol/B2: 2.46338  Sterimol/B3: 4.48576
  Sterimol/B4: 9.52736  Sterimol/L: 16.7499 
 
 Surface and Volume Properties
  Accessible surface: 605.752  Positive charged surface: 415.497  Negative charged surface: 190.255  Volume: 328.5
  Hydrophobic surface: 464.872  Hydrophilic surface: 140.88
 
 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: no related molecules available.