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ASINEX-ZINC04910231

 MMsINC code: MMs00403410
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C26H31N3O2/c1-5-12-28-17-20(16-25(28)30)26-27-22-8-6-7-9-23(22)29(26)13-14-31-24-15-19(4)10-11-21(24)18(2)3/h5-11,15,18,20H,1,12-14,16-17H2,2-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.54312  SlogP: 5.31542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16824  Sterimol/B1: 2.12415  Sterimol/B2: 6.04373  Sterimol/B3: 7.34648
  Sterimol/B4: 8.68045  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 768.995  Positive charged surface: 497.241  Negative charged surface: 271.754  Volume: 434.625
  Hydrophobic surface: 616.503  Hydrophilic surface: 152.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.