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PUBCHEM-ZINC01998455

 MMsINC code: MMs02840858
Type: Neutral
Formula: C12H17N
SMILES:   N(C)(C)C1CCCc2c1cccc2
InChI:   InChI=1/C12H17N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,12H,5,7,9H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.15719  SlogP: 2.72107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178238  Sterimol/B1: 1.969  Sterimol/B2: 3.63878  Sterimol/B3: 4.59053
  Sterimol/B4: 5.87417  Sterimol/L: 10.9334 
 
 Surface and Volume Properties
  Accessible surface: 384.713  Positive charged surface: 298.144  Negative charged surface: 86.5688  Volume: 197
  Hydrophobic surface: 384.713  Hydrophilic surface: 0
 
 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


MMs02840859
PUBCHEM-ZINC01998455