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IBS-ZINC00492554

MMsINC code: MMs01738650

Type: Neutral
Formula: C16H27NO
SMILES:   Oc1c(cc(N(C)C)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C16H27NO/c1-15(2,3)12-9-11(17(7)8)10-13(14(12)18)16(4,5)6/h9-10,18H,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -4.3626  SlogP: 4.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1565  Sterimol/B1: 3.63135  Sterimol/B2: 3.64947  Sterimol/B3: 4.08345
  Sterimol/B4: 6.3966  Sterimol/L: 12.1971 
 
 Surface and Volume Properties
  Accessible surface: 499.052  Positive charged surface: 381.297  Negative charged surface: 117.755  Volume: 282.375
  Hydrophobic surface: 388.041  Hydrophilic surface: 111.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.