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PUBCHEM-ZINC05826070

MMsINC code: MMs03402998

Type: Neutral
Formula: C15H25N4O4+
SMILES:   O=C1N(CCCCCC)C(=O)N(c2[nH]c[n+](c12)CC(O)CO)C
InChI:   InChI=1/C15H24N4O4/c1-3-4-5-6-7-19-14(22)12-13(17(2)15(19)23)16-10-18(12)8-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.3335  SlogP: 0.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611623  Sterimol/B1: 2.30332  Sterimol/B2: 4.51168  Sterimol/B3: 4.62421
  Sterimol/B4: 7.60142  Sterimol/L: 16.3793 
 
 Surface and Volume Properties
  Accessible surface: 591.709  Positive charged surface: 487.354  Negative charged surface: 104.354  Volume: 310.875
  Hydrophobic surface: 379.129  Hydrophilic surface: 212.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: no related molecules available.