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PUBCHEM-ZINC04406388

 MMsINC code: MMs03119461
Type: Neutral
Formula: C16H22N4O6
SMILES:   O1CCCC1CNc1cc(NCC2OCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C16H22N4O6/c21-19(22)15-8-16(20(23)24)14(18-10-12-4-2-6-26-12)7-13(15)17-9-11-3-1-5-25-11/h7-8,11-12,17-18H,1-6,9-10H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.374 g/mol  logS: -3.9483  SlogP: 2.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412206  Sterimol/B1: 3.30097  Sterimol/B2: 3.30269  Sterimol/B3: 5.66647
  Sterimol/B4: 6.15942  Sterimol/L: 15.8557 
 
 Surface and Volume Properties
  Accessible surface: 623.421  Positive charged surface: 396.569  Negative charged surface: 226.852  Volume: 325
  Hydrophobic surface: 437.401  Hydrophilic surface: 186.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.