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IBS-ZINC02357995

 MMsINC code: MMs01842383
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc(OC)cc1)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H25N3O4/c1-26-16-18(20-5-3-4-6-22(20)26)15-21(24(29)27-11-13-31-14-12-27)25-23(28)17-7-9-19(30-2)10-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.46263  SlogP: 3.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1361  Sterimol/B1: 2.29615  Sterimol/B2: 4.28191  Sterimol/B3: 4.83178
  Sterimol/B4: 12.2871  Sterimol/L: 16.9441 
 
 Surface and Volume Properties
  Accessible surface: 695.495  Positive charged surface: 478.302  Negative charged surface: 211.691  Volume: 404.75
  Hydrophobic surface: 614.606  Hydrophilic surface: 80.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.