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CHEMBLOCK-ZINC00704926

 MMsINC code: MMs00506301
Type: Neutral
Formula: C25H20N2O3
SMILES:   O1c2cc(ccc2OC1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H20N2O3/c28-25(16-6-2-1-3-7-16)27-13-12-19-18-8-4-5-9-20(18)26-23(19)24(27)17-10-11-21-22(14-17)30-15-29-21/h1-11,14,24,26H,12-13,15H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -5.54261  SlogP: 4.77997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276672  Sterimol/B1: 2.6041  Sterimol/B2: 3.59333  Sterimol/B3: 6.58726
  Sterimol/B4: 10.1899  Sterimol/L: 14.5837 
 
 Surface and Volume Properties
  Accessible surface: 629.93  Positive charged surface: 374.061  Negative charged surface: 250.077  Volume: 372.25
  Hydrophobic surface: 527.886  Hydrophilic surface: 102.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.