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IBS-ZINC02095136

 MMsINC code: MMs01783359
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CC(O)c1ccccc1
InChI:   InChI=1/C22H21N3O3/c26-20(14-6-2-1-3-7-14)12-24-13-21(27)25-11-18-16(10-19(25)22(24)28)15-8-4-5-9-17(15)23-18/h1-9,19-20,23,26H,10-13H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -3.83249  SlogP: 2.35887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389996  Sterimol/B1: 3.37989  Sterimol/B2: 3.78488  Sterimol/B3: 3.95327
  Sterimol/B4: 6.72914  Sterimol/L: 18.9862 
 
 Surface and Volume Properties
  Accessible surface: 624.059  Positive charged surface: 372.657  Negative charged surface: 245.455  Volume: 353.375
  Hydrophobic surface: 488.817  Hydrophilic surface: 135.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.