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ASINEX-ZINC00807999

 MMsINC code: MMs00173733
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C20H24N2O3/c1-3-7-20-21-18-10-4-5-11-19(18)22(20)13-15(23)14-25-17-9-6-8-16(12-17)24-2/h4-6,8-12,15,23H,3,7,13-14H2,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.10043  SlogP: 3.70367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566877  Sterimol/B1: 2.15277  Sterimol/B2: 3.69756  Sterimol/B3: 3.97276
  Sterimol/B4: 10.322  Sterimol/L: 18.3802 
 
 Surface and Volume Properties
  Accessible surface: 634.797  Positive charged surface: 429.351  Negative charged surface: 205.446  Volume: 342.375
  Hydrophobic surface: 539.391  Hydrophilic surface: 95.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.