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PUBCHEM-ZINC01995732

 MMsINC code: MMs02838906
Type: Ionized
Formula: C11H16N+
SMILES:   [NH+]1(Cc2c(C1)cccc2)C(C)C
InChI:   InChI=1/C11H15N/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h3-6,9H,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -2.00876  SlogP: 1.5263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121153  Sterimol/B1: 2.57326  Sterimol/B2: 3.36281  Sterimol/B3: 4.09373
  Sterimol/B4: 4.53666  Sterimol/L: 12.0006 
 
 Surface and Volume Properties
  Accessible surface: 383.525  Positive charged surface: 263.075  Negative charged surface: 120.45  Volume: 188.25
  Hydrophobic surface: 328.261  Hydrophilic surface: 55.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02838905
PUBCHEM-ZINC01995732