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ASINEX-ZINC04967214

 MMsINC code: MMs00416051
Type: Neutral
Formula: C17H24N2O5
SMILES:   o1c2cc(n(c2cc1C)C)C(OC(C(C)C)C(=O)NCCOC)=O
InChI:   InChI=1/C17H24N2O5/c1-10(2)15(16(20)18-6-7-22-5)24-17(21)13-9-14-12(19(13)4)8-11(3)23-14/h8-10,15H,6-7H2,1-5H3,(H,18,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -3.03024  SlogP: 2.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516798  Sterimol/B1: 3.29706  Sterimol/B2: 3.50128  Sterimol/B3: 4.12829
  Sterimol/B4: 5.7422  Sterimol/L: 19.7545 
 
 Surface and Volume Properties
  Accessible surface: 620.988  Positive charged surface: 448.736  Negative charged surface: 172.253  Volume: 323.375
  Hydrophobic surface: 506.022  Hydrophilic surface: 114.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.