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KEYORGANICS-ZINC04105464

 MMsINC code: MMs02123265
Type: Tautomer
Formula: C15H23N
SMILES:   N(CCc1ccccc1)(C)C1CCCCC1
InChI:   InChI=1/C15H23N/c1-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -2.78894  SlogP: 3.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113986  Sterimol/B1: 2.19435  Sterimol/B2: 2.8007  Sterimol/B3: 4.59886
  Sterimol/B4: 5.71435  Sterimol/L: 14.6087 
 
 Surface and Volume Properties
  Accessible surface: 476.062  Positive charged surface: 348.456  Negative charged surface: 127.606  Volume: 250
  Hydrophobic surface: 474.049  Hydrophilic surface: 2.013
 
 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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Parent related molecule:


MMs02123264
KEYORGANICS-ZINC04105464