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PUBCHEM-ZINC05751232

 MMsINC code: MMs03370716
Type: Neutral
Formula: C16H29N
SMILES:   N(C(CCC12CC3CC(C1)CC(C2)C3)C)(C)C
InChI:   InChI=1/C16H29N/c1-12(17(2)3)4-5-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,4-11H2,1-3H3/t12-,13-,14+,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.415 g/mol  logS: -5.1907  SlogP: 3.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157655  Sterimol/B1: 2.50435  Sterimol/B2: 3.47365  Sterimol/B3: 4.3426
  Sterimol/B4: 5.54623  Sterimol/L: 13.1307 
 
 Surface and Volume Properties
  Accessible surface: 469.617  Positive charged surface: 405.94  Negative charged surface: 63.677  Volume: 267.875
  Hydrophobic surface: 449.762  Hydrophilic surface: 19.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03370717
PUBCHEM-ZINC05751232