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NCID-ZINC01569420

 MMsINC code: MMs02230077
Type: Tautomer
Formula: C13H36N4+4
SMILES:   [NH+](CCC[NH+](CCC[NH2+]C)C)(CCC[NH2+]C)C
InChI:   InChI=1/C13H32N4/c1-14-8-5-10-16(3)12-7-13-17(4)11-6-9-15-2/h14-15H,5-13H2,1-4H3/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.459 g/mol  logS: 0.57205  SlogP: -4.4275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363912  Sterimol/B1: 2.16203  Sterimol/B2: 3.58004  Sterimol/B3: 4.31814
  Sterimol/B4: 4.50868  Sterimol/L: 21.9344 
 
 Surface and Volume Properties
  Accessible surface: 609.184  Positive charged surface: 602.132  Negative charged surface: 7.0518  Volume: 306.75
  Hydrophobic surface: 414.545  Hydrophilic surface: 194.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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Parent related molecule:


MMs02230076
NCID-ZINC01569420