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ASINEX-ZINC00708999

 MMsINC code: MMs00151014
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C
InChI:   InChI=1/C21H23N3O4/c1-4-28-17-11-14(9-10-16(17)25)19-18(13(3)22-21(27)24-19)20(26)23-15-8-6-5-7-12(15)2/h5-11,19,25H,4H2,1-3H3,(H,23,26)(H2,22,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.28193  SlogP: 3.46142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326943  Sterimol/B1: 2.54921  Sterimol/B2: 3.36202  Sterimol/B3: 6.47391
  Sterimol/B4: 9.15871  Sterimol/L: 13.3305 
 
 Surface and Volume Properties
  Accessible surface: 627.027  Positive charged surface: 382.297  Negative charged surface: 244.73  Volume: 360.75
  Hydrophobic surface: 441.333  Hydrophilic surface: 185.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.