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CHEMDIV-ZINC04711289

 MMsINC code: MMs00943247
Type: Ionized
Formula: C22H40N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CCC(CC1)C)C1CCCCCCC1
InChI:   InChI=1/C22H39N3O2/c1-18-10-14-24(15-11-18)13-7-12-23-22(27)19-16-21(26)25(17-19)20-8-5-3-2-4-6-9-20/h18-20H,2-17H2,1H3,(H,23,27)/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.581 g/mol  logS: -3.46315  SlogP: 1.7689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376859  Sterimol/B1: 2.49437  Sterimol/B2: 3.88946  Sterimol/B3: 4.14403
  Sterimol/B4: 7.84525  Sterimol/L: 21.1105 
 
 Surface and Volume Properties
  Accessible surface: 721.077  Positive charged surface: 596.879  Negative charged surface: 124.199  Volume: 410.125
  Hydrophobic surface: 601.37  Hydrophilic surface: 119.707
 
 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:


MMs00943246
CHEMDIV-ZINC04711289