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CHEMBRIDGE-ZINC04913000

MMsINC code: MMs00810836

Type: Neutral
Formula: C14H23NO
SMILES:   O(CCN(C)C)c1ccccc1C(C)(C)C
InChI:   InChI=1/C14H23NO/c1-14(2,3)12-8-6-7-9-13(12)16-11-10-15(4)5/h6-9H,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.03928  SlogP: 2.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141388  Sterimol/B1: 2.56946  Sterimol/B2: 3.28908  Sterimol/B3: 3.97775
  Sterimol/B4: 7.46106  Sterimol/L: 12.1414 
 
 Surface and Volume Properties
  Accessible surface: 466.905  Positive charged surface: 363.687  Negative charged surface: 103.218  Volume: 253.5
  Hydrophobic surface: 425.123  Hydrophilic surface: 41.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00810837
CHEMBRIDGE-ZINC04913000