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ENAMINE-ZINC02495725

MMsINC code: MMs01251405

Type: Neutral
Formula: C8H13N2+
SMILES:   [NH2+]1CCn2c(ccc2)C1C
InChI:   InChI=1/C8H12N2/c1-7-8-3-2-5-10(8)6-4-9-7/h2-3,5,7,9H,4,6H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.81558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.06719  SlogP: 0.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13558  Sterimol/B1: 2.45727  Sterimol/B2: 2.56135  Sterimol/B3: 3.29517
  Sterimol/B4: 6.00344  Sterimol/L: 9.39053 
 
 Surface and Volume Properties
  Accessible surface: 332.034  Positive charged surface: 248.767  Negative charged surface: 83.2667  Volume: 150.125
  Hydrophobic surface: 248.297  Hydrophilic surface: 83.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01251406
ENAMINE-ZINC02495725