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ASINEX-ZINC04134054

MMsINC code: MMs00309542

Type: Neutral
Formula: C15H24N2
SMILES:   N1(CCN(CC1)C(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C15H24N2/c1-13(2)17-10-8-16(9-11-17)12-15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -2.4314  SlogP: 2.78742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111272  Sterimol/B1: 2.44736  Sterimol/B2: 3.21605  Sterimol/B3: 4.17089
  Sterimol/B4: 6.02908  Sterimol/L: 14.8496 
 
 Surface and Volume Properties
  Accessible surface: 495.727  Positive charged surface: 365.953  Negative charged surface: 129.774  Volume: 262.625
  Hydrophobic surface: 449.219  Hydrophilic surface: 46.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00309543
ASINEX-ZINC04134054