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ALFAAESAR-ZINC05240081

 MMsINC code: MMs00025792
Type: Tautomer
Formula: C18H32N2+2
SMILES:   [NH2+](C(C[NH+]1CCCCC1)c1ccccc1)CC(C)(C)C
InChI:   InChI=1/C18H30N2/c1-18(2,3)15-19-17(16-10-6-4-7-11-16)14-20-12-8-5-9-13-20/h4,6-7,10-11,17,19H,5,8-9,12-15H2,1-3H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.468 g/mol  logS: -2.66116  SlogP: 1.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17313  Sterimol/B1: 2.49959  Sterimol/B2: 3.64152  Sterimol/B3: 3.8522
  Sterimol/B4: 9.68243  Sterimol/L: 13.1577 
 
 Surface and Volume Properties
  Accessible surface: 569.862  Positive charged surface: 432.613  Negative charged surface: 137.25  Volume: 324.75
  Hydrophobic surface: 506.391  Hydrophilic surface: 63.471
 
 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:


MMs00025791
ALFAAESAR-ZINC05240081