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ACDBLOCKS-ZINC01322338

 MMsINC code: MMs00000282
Type: Tautomer
Formula: C18H27N
SMILES:   N1C(c2c(cccc2)C(CC12CCCCC2)(C)C)C
InChI:   InChI=1/C18H27N/c1-14-15-9-5-6-10-16(15)17(2,3)13-18(19-14)11-7-4-8-12-18/h5-6,9-10,14,19H,4,7-8,11-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.421 g/mol  logS: -4.33981  SlogP: 4.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258849  Sterimol/B1: 1.969  Sterimol/B2: 3.18667  Sterimol/B3: 5.97876
  Sterimol/B4: 6.49215  Sterimol/L: 13.1111 
 
 Surface and Volume Properties
  Accessible surface: 465.181  Positive charged surface: 328.582  Negative charged surface: 136.598  Volume: 283.875
  Hydrophobic surface: 411.876  Hydrophilic surface: 53.305
 
 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:


MMs00000281
ACDBLOCKS-ZINC01322338