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IBS-ZINC05307161

 MMsINC code: MMs01937786
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CCCCCN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C22H25N3O4/c1-28-16-11-12-20(29-2)19(14-16)24-21(26)10-4-3-7-13-25-15-23-18-9-6-5-8-17(18)22(25)27/h5-6,8-9,11-12,14-15H,3-4,7,10,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.56616  SlogP: 4.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253822  Sterimol/B1: 2.54306  Sterimol/B2: 3.68955  Sterimol/B3: 3.89044
  Sterimol/B4: 9.31696  Sterimol/L: 21.1578 
 
 Surface and Volume Properties
  Accessible surface: 713.794  Positive charged surface: 523.686  Negative charged surface: 190.108  Volume: 382.625
  Hydrophobic surface: 591.236  Hydrophilic surface: 122.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.