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PUBCHEM-ZINC02563412

MMsINC code: MMs02901637

Type: Neutral
Formula: C10H15N
SMILES:   N(Cc1ccccc1C)CC
InChI:   InChI=1/C10H15N/c1-3-11-8-10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -1.92651  SlogP: 2.37092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102879  Sterimol/B1: 2.16059  Sterimol/B2: 3.91025  Sterimol/B3: 3.99577
  Sterimol/B4: 4.40058  Sterimol/L: 12.2919 
 
 Surface and Volume Properties
  Accessible surface: 381.059  Positive charged surface: 258.979  Negative charged surface: 122.081  Volume: 176.625
  Hydrophobic surface: 337.191  Hydrophilic surface: 43.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02901638
PUBCHEM-ZINC02563412