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PUBCHEM-ZINC05114340

 MMsINC code: MMs03202409
Type: Neutral
Formula: C7H12N2
SMILES:   n1ccn(c1)C(C)(C)C
InChI:   InChI=1/C7H12N2/c1-7(2,3)9-5-4-8-6-9/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: -0.86474  SlogP: 1.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312259  Sterimol/B1: 2.37649  Sterimol/B2: 2.49535  Sterimol/B3: 4.66764
  Sterimol/B4: 4.87273  Sterimol/L: 9.35343 
 
 Surface and Volume Properties
  Accessible surface: 312.946  Positive charged surface: 228.812  Negative charged surface: 84.1345  Volume: 141.25
  Hydrophobic surface: 228.812  Hydrophilic surface: 84.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.