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PUBCHEM-ZINC06763060

 MMsINC code: MMs03856491
Type: Ionized
Formula: C19H36N3O2+
SMILES:   O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCC[NH3+])C
InChI:   InChI=1/C19H35N3O2/c1-14(21-16(23)8-6-5-7-9-20)17(24)22-13-19(4)11-15(22)10-18(2,3)12-19/h14-15H,5-13,20H2,1-4H3,(H,21,23)/p+1/t14-,15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=55.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.516 g/mol  logS: -2.7244  SlogP: 1.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552934  Sterimol/B1: 1.969  Sterimol/B2: 3.70616  Sterimol/B3: 4.55036
  Sterimol/B4: 8.41417  Sterimol/L: 19.4617 
 
 Surface and Volume Properties
  Accessible surface: 662.961  Positive charged surface: 527.226  Negative charged surface: 135.735  Volume: 370.25
  Hydrophobic surface: 453.409  Hydrophilic surface: 209.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03856490
PUBCHEM-ZINC06763060