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ASINEX-ZINC04910290

 MMsINC code: MMs00403440
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C26H31N3O2/c1-4-14-28-18-21(17-25(28)30)26-27-23-8-6-7-9-24(23)29(26)15-16-31-22-12-10-20(11-13-22)19(3)5-2/h4,6-13,19,21H,1,5,14-18H2,2-3H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.89787  SlogP: 5.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703806  Sterimol/B1: 2.53097  Sterimol/B2: 3.65909  Sterimol/B3: 6.15402
  Sterimol/B4: 9.9909  Sterimol/L: 20.1864 
 
 Surface and Volume Properties
  Accessible surface: 770.885  Positive charged surface: 497.373  Negative charged surface: 273.511  Volume: 433
  Hydrophobic surface: 611.068  Hydrophilic surface: 159.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.