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CHEMBRIDGE-ZINC04811515

 MMsINC code: MMs00789850
Type: Tautomer
Formula: C20H34N2+2
SMILES:   [NH+]1(CC[NH+](CC1)CC(CCC=C(C)C)C)Cc1ccccc1
InChI:   InChI=1/C20H32N2/c1-18(2)8-7-9-19(3)16-21-12-14-22(15-13-21)17-20-10-5-4-6-11-20/h4-6,8,10-11,19H,7,9,12-17H2,1-3H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -3.83889  SlogP: 1.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595033  Sterimol/B1: 2.16449  Sterimol/B2: 3.64779  Sterimol/B3: 5.35575
  Sterimol/B4: 5.37766  Sterimol/L: 19.6346 
 
 Surface and Volume Properties
  Accessible surface: 641.11  Positive charged surface: 484.416  Negative charged surface: 156.694  Volume: 356.5
  Hydrophobic surface: 574.255  Hydrophilic surface: 66.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00789849
CHEMBRIDGE-ZINC04811515