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CHEMDIV-ZINC02601564

 MMsINC code: MMs00883383
Type: Ionized
Formula: C19H36N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)N1CC[NH+](CC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C19H35N3O2/c1-5-21-10-12-22(13-11-21)19(24)17(14(2)3)20-18(23)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,20,23)/p+1/t15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=61.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.516 g/mol  logS: -3.27973  SlogP: 0.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771349  Sterimol/B1: 2.82991  Sterimol/B2: 3.64809  Sterimol/B3: 5.13601
  Sterimol/B4: 5.14181  Sterimol/L: 18.6473 
 
 Surface and Volume Properties
  Accessible surface: 623.58  Positive charged surface: 496.638  Negative charged surface: 126.941  Volume: 371.25
  Hydrophobic surface: 475.99  Hydrophilic surface: 147.59
 
 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:


MMs00883382
CHEMDIV-ZINC02601564