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PUBCHEM-ZINC05824945

 MMsINC code: MMs03402257
Type: Ionized
Formula: C22H36N6O2+2
SMILES:   O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2[nH]c3[n+](c12)cc(n3CCCCCC)C)C
InChI:   InChI=1/C22H34N6O2/c1-4-5-6-10-13-26-17(2)16-28-18-19(23-21(26)28)24(3)22(30)27(20(18)29)15-14-25-11-8-7-9-12-25/h16H,4-15H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.385182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -4.36651  SlogP: 1.79082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336993  Sterimol/B1: 2.25899  Sterimol/B2: 3.3096  Sterimol/B3: 5.10313
  Sterimol/B4: 8.13865  Sterimol/L: 23.2719 
 
 Surface and Volume Properties
  Accessible surface: 751.979  Positive charged surface: 629.566  Negative charged surface: 122.413  Volume: 425.5
  Hydrophobic surface: 588.802  Hydrophilic surface: 163.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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:


MMs03402256
PUBCHEM-ZINC05824945