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ASINEX-ZINC03892631

MMsINC code: MMs00292113

Type: Neutral
Formula: C21H24N2O4
SMILES:   O=C1N(CCCCCC(=O)NCCCO)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C21H24N2O4/c24-14-6-12-22-18(25)11-2-1-3-13-23-20(26)16-9-4-7-15-8-5-10-17(19(15)16)21(23)27/h4-5,7-10,24H,1-3,6,11-14H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.47164  SlogP: 2.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372914  Sterimol/B1: 2.41212  Sterimol/B2: 2.43949  Sterimol/B3: 4.64565
  Sterimol/B4: 7.24008  Sterimol/L: 22.3383 
 
 Surface and Volume Properties
  Accessible surface: 670.115  Positive charged surface: 450.779  Negative charged surface: 208.264  Volume: 356.25
  Hydrophobic surface: 505.888  Hydrophilic surface: 164.227
 
 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.