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ASINEX-ZINC01777844

 MMsINC code: MMs00257021
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C)c1cc2c(ncc(C(OCC)=O)c2NCCO)cc1
InChI:   InChI=1/C15H18N2O4/c1-3-21-15(19)12-9-17-13-5-4-10(20-2)8-11(13)14(12)16-6-7-18/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.32666  SlogP: 1.8243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265991  Sterimol/B1: 2.55316  Sterimol/B2: 2.97801  Sterimol/B3: 3.35662
  Sterimol/B4: 7.68079  Sterimol/L: 16.7341 
 
 Surface and Volume Properties
  Accessible surface: 540.119  Positive charged surface: 424.506  Negative charged surface: 110.78  Volume: 276.25
  Hydrophobic surface: 399.308  Hydrophilic surface: 140.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.