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ASINEX-ZINC02022854

MMsINC code: MMs00260552

Type: Neutral
Formula: C17H27N
SMILES:   Nc1ccc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C17H27N/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9,18H2,1H3/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.41 g/mol  logS: -6.62984  SlogP: 5.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512821  Sterimol/B1: 2.71856  Sterimol/B2: 3.06245  Sterimol/B3: 3.49995
  Sterimol/B4: 4.54488  Sterimol/L: 18.4623 
 
 Surface and Volume Properties
  Accessible surface: 540.785  Positive charged surface: 407.846  Negative charged surface: 132.939  Volume: 283.125
  Hydrophobic surface: 454.728  Hydrophilic surface: 86.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.