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IBS-ZINC02726687

 MMsINC code: MMs01870070
Type: Neutral
Formula: C23H21N3O3
SMILES:   O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCC
InChI:   InChI=1/C23H21N3O3/c1-2-3-10-24-23(27)18-12-16-15-6-4-5-7-17(15)25-22(16)21(26-18)14-8-9-19-20(11-14)29-13-28-19/h4-9,11-12,25H,2-3,10,13H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.95685  SlogP: 4.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220499  Sterimol/B1: 2.99999  Sterimol/B2: 3.27746  Sterimol/B3: 5.75092
  Sterimol/B4: 8.97881  Sterimol/L: 18.8447 
 
 Surface and Volume Properties
  Accessible surface: 674.853  Positive charged surface: 422.381  Negative charged surface: 237.675  Volume: 370.25
  Hydrophobic surface: 525.131  Hydrophilic surface: 149.722
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.