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NCID-ZINC01718273

 MMsINC code: MMs02343657
Type: Ionized
Formula: C20H34NO+
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(CC(C)(C)C)(C)C)CC=C
InChI:   InChI=1/C20H33NO/c1-9-10-15-11-17(20(5,6)14-19(2,3)4)12-16(18(15)22)13-21(7)8/h9,11-12,22H,1,10,13-14H2,2-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -6.10861  SlogP: 3.74537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931115  Sterimol/B1: 2.07877  Sterimol/B2: 4.41575  Sterimol/B3: 5.22463
  Sterimol/B4: 6.89432  Sterimol/L: 15.7351 
 
 Surface and Volume Properties
  Accessible surface: 613.726  Positive charged surface: 477.821  Negative charged surface: 135.905  Volume: 356.5
  Hydrophobic surface: 437.791  Hydrophilic surface: 175.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02343656
NCID-ZINC01718273