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PUBCHEM-ZINC06039673

 MMsINC code: MMs03508500
Type: Ionized
Formula: C20H42N4O2+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)CCCC)CCCC
InChI:   InChI=1/C20H40N4O2/c1-3-5-9-19(25)21-11-7-13-23-15-17-24(18-16-23)14-8-12-22-20(26)10-6-4-2/h3-18H2,1-2H3,(H,21,25)(H,22,26)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.582 g/mol  logS: -2.7142  SlogP: -0.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205408  Sterimol/B1: 2.07887  Sterimol/B2: 3.06618  Sterimol/B3: 3.28133
  Sterimol/B4: 11.3531  Sterimol/L: 22.7319 
 
 Surface and Volume Properties
  Accessible surface: 786.066  Positive charged surface: 664.145  Negative charged surface: 121.921  Volume: 413.625
  Hydrophobic surface: 602.788  Hydrophilic surface: 183.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03508499
PUBCHEM-ZINC06039673