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IBS-ZINC04295462

 MMsINC code: MMs01883094
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C22H21N3O3/c1-27-17-7-3-14(4-8-17)15-11-20-19(21(26)12-15)13-23-22(25-20)24-16-5-9-18(28-2)10-6-16/h3-10,13,15H,11-12H2,1-2H3,(H,23,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.83811  SlogP: 4.15007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386513  Sterimol/B1: 2.0233  Sterimol/B2: 3.72625  Sterimol/B3: 5.55695
  Sterimol/B4: 6.01879  Sterimol/L: 22.1823 
 
 Surface and Volume Properties
  Accessible surface: 655.576  Positive charged surface: 463.177  Negative charged surface: 192.399  Volume: 358.25
  Hydrophobic surface: 548.759  Hydrophilic surface: 106.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.