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PUBCHEM-ZINC05309761

 MMsINC code: MMs03236754
Type: Neutral
Formula: C17H21N
SMILES:   N(C(CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21N/c1-2-3-14-17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h4-13,17-18H,2-3,14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -4.50866  SlogP: 5.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186086  Sterimol/B1: 3.58339  Sterimol/B2: 4.08648  Sterimol/B3: 4.93175
  Sterimol/B4: 6.71341  Sterimol/L: 12.8644 
 
 Surface and Volume Properties
  Accessible surface: 514.717  Positive charged surface: 331.445  Negative charged surface: 183.272  Volume: 269.875
  Hydrophobic surface: 485.501  Hydrophilic surface: 29.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.