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PUBCHEM-ZINC06078015

 MMsINC code: MMs03530903
Type: Ionized
Formula: C15H26N6O3+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)CCOCC)C
InChI:   InChI=1/C15H24N6O3/c1-4-24-10-9-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-7-5-18(2)6-8-20/h4-10H2,1-3H3,(H,17,22,23)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -1.24059  SlogP: -2.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207544  Sterimol/B1: 2.28534  Sterimol/B2: 2.86677  Sterimol/B3: 6.31123
  Sterimol/B4: 8.1604  Sterimol/L: 15.0072 
 
 Surface and Volume Properties
  Accessible surface: 566.97  Positive charged surface: 485.386  Negative charged surface: 81.5834  Volume: 326.375
  Hydrophobic surface: 364.995  Hydrophilic surface: 201.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03530902
PUBCHEM-ZINC06078015