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ASINEX-ZINC04453669

 MMsINC code: MMs00337752
Type: Tautomer
Formula: C17H22N2O4
SMILES:   O=C1C(C(=O)C)C(N(CCCNCCO)C1=O)c1ccccc1
InChI:   InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,14-15,18,20H,5,8-11H2,1H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -1.76657  SlogP: 0.4117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108126  Sterimol/B1: 2.43581  Sterimol/B2: 4.94163  Sterimol/B3: 5.51112
  Sterimol/B4: 6.05701  Sterimol/L: 16.0911 
 
 Surface and Volume Properties
  Accessible surface: 570.171  Positive charged surface: 382.021  Negative charged surface: 188.15  Volume: 310.125
  Hydrophobic surface: 398.089  Hydrophilic surface: 172.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00337750
ASINEX-ZINC04453669