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ASINEX-ZINC04731623

 MMsINC code: MMs00366996
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C(CC)C(=O)NCCc1c2cc(ccc2[nH]c1)C)c1ccccc1
InChI:   InChI=1/C21H24N2O2/c1-3-20(25-17-7-5-4-6-8-17)21(24)22-12-11-16-14-23-19-10-9-15(2)13-18(16)19/h4-10,13-14,20,23H,3,11-12H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.73  SlogP: 3.99259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475247  Sterimol/B1: 2.62799  Sterimol/B2: 3.01587  Sterimol/B3: 5.12179
  Sterimol/B4: 7.3952  Sterimol/L: 18.1911 
 
 Surface and Volume Properties
  Accessible surface: 638.713  Positive charged surface: 400.526  Negative charged surface: 234.314  Volume: 343.375
  Hydrophobic surface: 526.434  Hydrophilic surface: 112.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.