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ASINEX-ZINC00054229

 MMsINC code: MMs00066031
Type: Neutral
Formula: C20H26N2O2
SMILES:   O=C(N1CCCCC1)C1CC=CCC1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H26N2O2/c1-15-9-11-16(12-10-15)21-19(23)17-7-3-4-8-18(17)20(24)22-13-5-2-6-14-22/h3-4,9-12,17-18H,2,5-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -2.81308  SlogP: 3.52842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828274  Sterimol/B1: 2.87197  Sterimol/B2: 3.2041  Sterimol/B3: 4.17101
  Sterimol/B4: 8.57926  Sterimol/L: 15.719 
 
 Surface and Volume Properties
  Accessible surface: 598.338  Positive charged surface: 413.832  Negative charged surface: 184.505  Volume: 333.5
  Hydrophobic surface: 529.129  Hydrophilic surface: 69.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.