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PUBCHEM-ZINC05699364

 MMsINC code: MMs03352498
Type: Neutral
Formula: C12H17N
SMILES:   N1(CC(CCC1)c1ccccc1)C
InChI:   InChI=1/C12H17N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.74474  SlogP: 2.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166141  Sterimol/B1: 2.26677  Sterimol/B2: 3.45147  Sterimol/B3: 4.10033
  Sterimol/B4: 5.88496  Sterimol/L: 12.2397 
 
 Surface and Volume Properties
  Accessible surface: 399.052  Positive charged surface: 299.916  Negative charged surface: 99.1368  Volume: 198.625
  Hydrophobic surface: 395.778  Hydrophilic surface: 3.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03352499
PUBCHEM-ZINC05699364