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PUBCHEM-ZINC01437949

 MMsINC code: MMs02805679
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]=C(N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C11H16N2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H3,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.83295  SlogP: 0.4485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104837  Sterimol/B1: 2.49636  Sterimol/B2: 2.49776  Sterimol/B3: 4.64144
  Sterimol/B4: 4.69746  Sterimol/L: 12.0537 
 
 Surface and Volume Properties
  Accessible surface: 407.491  Positive charged surface: 293.111  Negative charged surface: 114.38  Volume: 200.625
  Hydrophobic surface: 239.493  Hydrophilic surface: 167.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02805678
PUBCHEM-ZINC01437949