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PUBCHEM-ZINC05423187

 MMsINC code: MMs03265074
Type: Neutral
Formula: C18H26N4O5
SMILES:   O1CCCC1CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(N)cc2OC)CC1
InChI:   InChI=1/C18H26N4O5/c1-26-17-10-15(19)16(22(24)25)9-14(17)18(23)20-12-4-6-21(7-5-12)11-13-3-2-8-27-13/h9-10,12-13H,2-8,11,19H2,1H3,(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -3.23779  SlogP: 1.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581215  Sterimol/B1: 2.52279  Sterimol/B2: 3.80816  Sterimol/B3: 4.66227
  Sterimol/B4: 8.96995  Sterimol/L: 19.0338 
 
 Surface and Volume Properties
  Accessible surface: 654.357  Positive charged surface: 484.694  Negative charged surface: 169.663  Volume: 351.125
  Hydrophobic surface: 482.893  Hydrophilic surface: 171.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03265075
PUBCHEM-ZINC05423187