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CHEMDIV-ZINC04872939

 MMsINC code: MMs00959008
Type: Ionized
Formula: C23H46N4O2+2
SMILES:   O=C(NC(C(CC)C)C(=O)NCCC[NH+]1CC[NH+](CC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C23H44N4O2/c1-5-19(4)21(25-22(28)20-10-8-18(3)9-11-20)23(29)24-12-7-13-27-16-14-26(6-2)15-17-27/h18-21H,5-17H2,1-4H3,(H,24,29)(H,25,28)/p+2/t18-,19-,20+,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.647 g/mol  logS: -3.97621  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476033  Sterimol/B1: 2.35972  Sterimol/B2: 2.70379  Sterimol/B3: 4.60976
  Sterimol/B4: 9.31041  Sterimol/L: 21.0966 
 
 Surface and Volume Properties
  Accessible surface: 779.741  Positive charged surface: 644.908  Negative charged surface: 134.833  Volume: 454.125
  Hydrophobic surface: 594.208  Hydrophilic surface: 185.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00959007
CHEMDIV-ZINC04872939