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CHEMDIV-ZINC04711243

 MMsINC code: MMs00943235
Type: Ionized
Formula: C22H42N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+](CC(C)C)CC(C)C)C1CCCCC1
InChI:   InChI=1/C22H41N3O2/c1-17(2)14-24(15-18(3)4)12-8-11-23-22(27)19-13-21(26)25(16-19)20-9-6-5-7-10-20/h17-20H,5-16H2,1-4H3,(H,23,27)/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=13.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.597 g/mol  logS: -2.62484  SlogP: 1.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521492  Sterimol/B1: 2.35002  Sterimol/B2: 2.7762  Sterimol/B3: 5.27597
  Sterimol/B4: 8.63911  Sterimol/L: 20.7016 
 
 Surface and Volume Properties
  Accessible surface: 742.082  Positive charged surface: 586.975  Negative charged surface: 155.107  Volume: 419.75
  Hydrophobic surface: 587.335  Hydrophilic surface: 154.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00943234
CHEMDIV-ZINC04711243