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PUBCHEM-ZINC05442243

 MMsINC code: MMs03270079
Type: Neutral
Formula: C16H28ClN
SMILES:   ClC1C2CC3CC1(CC(C2)C3)CC(NC(C)C)C
InChI:   InChI=1/C16H28ClN/c1-10(2)18-11(3)7-16-8-12-4-13(9-16)6-14(5-12)15(16)17/h10-15,18H,4-9H2,1-3H3/t11-,12-,13+,14-,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.86 g/mol  logS: -3.88176  SlogP: 4.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223844  Sterimol/B1: 2.71531  Sterimol/B2: 3.31374  Sterimol/B3: 4.78991
  Sterimol/B4: 5.94907  Sterimol/L: 11.8148 
 
 Surface and Volume Properties
  Accessible surface: 463.924  Positive charged surface: 326.86  Negative charged surface: 137.064  Volume: 282
  Hydrophobic surface: 353.112  Hydrophilic surface: 110.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03270080
PUBCHEM-ZINC05442243