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IBS-ZINC02271582

 MMsINC code: MMs01820327
Type: Tautomer
Formula: C16H29N
SMILES:   N(C/1CCCC\C\1=C\C(C)C)C1CCCCC1
InChI:   InChI=1/C16H29N/c1-13(2)12-14-8-6-7-11-16(14)17-15-9-4-3-5-10-15/h12-13,15-17H,3-11H2,1-2H3/b14-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.415 g/mol  logS: -3.6448  SlogP: 4.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172638  Sterimol/B1: 2.26298  Sterimol/B2: 2.75901  Sterimol/B3: 4.37315
  Sterimol/B4: 7.84866  Sterimol/L: 12.6578 
 
 Surface and Volume Properties
  Accessible surface: 492.737  Positive charged surface: 380.921  Negative charged surface: 111.816  Volume: 275.375
  Hydrophobic surface: 448.919  Hydrophilic surface: 43.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01820324
IBS-ZINC02271582