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ENAMINE-ZINC03886936

 MMsINC code: MMs01528236
Type: Neutral
Formula: C9H15N2+
SMILES:   [NH2+]1CCn2c(ccc2C)C1C
InChI:   InChI=1/C9H14N2/c1-7-3-4-9-8(2)10-5-6-11(7)9/h3-4,8,10H,5-6H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.36356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -0.38058  SlogP: 0.79642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101267  Sterimol/B1: 2.75925  Sterimol/B2: 3.20728  Sterimol/B3: 4.32393
  Sterimol/B4: 4.60545  Sterimol/L: 10.7215 
 
 Surface and Volume Properties
  Accessible surface: 353.772  Positive charged surface: 266.531  Negative charged surface: 87.2408  Volume: 169.5
  Hydrophobic surface: 286.459  Hydrophilic surface: 67.313
 
 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


MMs01528237
ENAMINE-ZINC03886936