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CHEMDIV-ZINC04688407

 MMsINC code: MMs00942652
Type: Ionized
Formula: C20H36N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CC(CC(C1)C)C)C1CCCC1
InChI:   InChI=1/C20H35N3O2/c1-15-10-16(2)13-22(12-15)9-5-8-21-20(25)17-11-19(24)23(14-17)18-6-3-4-7-18/h15-18H,3-14H2,1-2H3,(H,21,25)/p+1/t15-,16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -1.80581  SlogP: 0.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407935  Sterimol/B1: 2.28927  Sterimol/B2: 4.05943  Sterimol/B3: 4.23028
  Sterimol/B4: 6.46643  Sterimol/L: 19.9513 
 
 Surface and Volume Properties
  Accessible surface: 667.98  Positive charged surface: 531.79  Negative charged surface: 136.19  Volume: 377
  Hydrophobic surface: 538.217  Hydrophilic surface: 129.763
 
 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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MMs00942651
CHEMDIV-ZINC04688407