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PUBCHEM-ZINC04305942

 MMsINC code: MMs03112577
Type: Neutral
Formula: C14H24N6O4
SMILES:   O(CCNc1nc(N2CCCCCC2)c([N+](=O)[O-])c(n1)N)CCO
InChI:   InChI=1/C14H24N6O4/c15-12-11(20(22)23)13(19-6-3-1-2-4-7-19)18-14(17-12)16-5-9-24-10-8-21/h21H,1-10H2,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.384 g/mol  logS: -2.643  SlogP: 0.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930438  Sterimol/B1: 3.14948  Sterimol/B2: 3.44016  Sterimol/B3: 4.65177
  Sterimol/B4: 7.66383  Sterimol/L: 15.7002 
 
 Surface and Volume Properties
  Accessible surface: 611.598  Positive charged surface: 475.391  Negative charged surface: 136.207  Volume: 311.875
  Hydrophobic surface: 370.486  Hydrophilic surface: 241.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.