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IBS-ZINC05163639

 MMsINC code: MMs01926275
Type: Neutral
Formula: C14H24N6O3
SMILES:   O(CCCNc1nc(N2CCCCCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H24N6O3/c1-23-10-6-7-16-14-17-12(15)11(20(21)22)13(18-14)19-8-4-2-3-5-9-19/h2-10H2,1H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.385 g/mol  logS: -3.04731  SlogP: 1.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283535  Sterimol/B1: 3.13501  Sterimol/B2: 3.30855  Sterimol/B3: 4.11554
  Sterimol/B4: 6.52557  Sterimol/L: 18.3578 
 
 Surface and Volume Properties
  Accessible surface: 579.985  Positive charged surface: 458.217  Negative charged surface: 121.769  Volume: 304
  Hydrophobic surface: 387.277  Hydrophilic surface: 192.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.