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ENAMINE-ZINC03886937

 MMsINC code: MMs01528238
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.36405 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: 0.10119  Sterimol/B1: 2.75827  Sterimol/B2: 3.20718  Sterimol/B3: 4.32465
  Sterimol/B4: 4.60421  Sterimol/L: 10.7221 
 
 Surface and Volume Properties
  Accessible surface: 355.561  Positive charged surface: 267.233  Negative charged surface: 88.3278  Volume: 169.625
  Hydrophobic surface: 287.709  Hydrophilic surface: 67.852
 
 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


MMs01528239
ENAMINE-ZINC03886937