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NCID-ZINC01666882

MMsINC code: MMs02303010

Type: Tautomer
Formula: C20H33N3+2
SMILES:   [nH+]1ccc2c(cccc2)c1NCCCCCCC[NH+](CC)CC
InChI:   InChI=1/C20H31N3/c1-3-23(4-2)17-11-7-5-6-10-15-21-20-19-13-9-8-12-18(19)14-16-22-20/h8-9,12-14,16H,3-7,10-11,15,17H2,1-2H3,(H,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -3.93817  SlogP: 2.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277423  Sterimol/B1: 2.30558  Sterimol/B2: 4.82637  Sterimol/B3: 5.28289
  Sterimol/B4: 5.58074  Sterimol/L: 21.7717 
 
 Surface and Volume Properties
  Accessible surface: 676.191  Positive charged surface: 518.125  Negative charged surface: 146.131  Volume: 361.625
  Hydrophobic surface: 554.72  Hydrophilic surface: 121.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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MMs02303009
NCID-ZINC01666882