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CHEMDIV-ZINC04115510

 MMsINC code: MMs00927539
Type: Ionized
Formula: C21H38N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CCC(CC1)C)C1CCCCCC1
InChI:   InChI=1/C21H37N3O2/c1-17-9-13-23(14-10-17)12-6-11-22-21(26)18-15-20(25)24(16-18)19-7-4-2-3-5-8-19/h17-19H,2-16H2,1H3,(H,22,26)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -2.94793  SlogP: 1.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326433  Sterimol/B1: 3.07598  Sterimol/B2: 4.05381  Sterimol/B3: 4.59359
  Sterimol/B4: 4.77825  Sterimol/L: 22.2787 
 
 Surface and Volume Properties
  Accessible surface: 701.019  Positive charged surface: 580.913  Negative charged surface: 120.106  Volume: 390.25
  Hydrophobic surface: 591.711  Hydrophilic surface: 109.308
 
 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:


MMs00927538
CHEMDIV-ZINC04115510