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PUBCHEM-ZINC05632645

MMsINC code: MMs03330085

Type: Ionized
Formula: C15H25N4O4+
SMILES:   OCC([NH2+]CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C15H24N4O4/c1-15(2,11-20)18-10-14(21)17-9-3-8-16-12-4-6-13(7-5-12)19(22)23/h4-7,16,18,20H,3,8-11H2,1-2H3,(H,17,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.54034  SlogP: -0.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183473  Sterimol/B1: 2.37765  Sterimol/B2: 3.03029  Sterimol/B3: 4.68688
  Sterimol/B4: 4.92611  Sterimol/L: 22.3203 
 
 Surface and Volume Properties
  Accessible surface: 634.199  Positive charged surface: 418.786  Negative charged surface: 215.413  Volume: 319.25
  Hydrophobic surface: 387.175  Hydrophilic surface: 247.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03330084
PUBCHEM-ZINC05632645