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NCID-ZINC05733601

 MMsINC code: MMs02492171
Type: Neutral
Formula: C17H26N4O7
SMILES:   OCCN(C(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1)CC
O
InChI:   InChI=1/C17H26N4O7/c1-3-5-18(6-4-2)16-14(20(25)26)11-13(12-15(16)21(27)28)17(24)19(7-9-22)8-10-23/h11-12,22-23H,3-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.416 g/mol  logS: -3.58577  SlogP: 1.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170933  Sterimol/B1: 2.23035  Sterimol/B2: 4.68829  Sterimol/B3: 5.81089
  Sterimol/B4: 8.20061  Sterimol/L: 16.3408 
 
 Surface and Volume Properties
  Accessible surface: 625.078  Positive charged surface: 405.252  Negative charged surface: 219.827  Volume: 355
  Hydrophobic surface: 357.018  Hydrophilic surface: 268.06
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.