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IBS-ZINC01411146

 MMsINC code: MMs01767567
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1c2cc(\N=C\3/c4c5N(C/3=O)C(CC(c5ccc4)C)(C)C)ccc2OC1
InChI:   InChI=1/C21H20N2O3/c1-12-10-21(2,3)23-19-14(12)5-4-6-15(19)18(20(23)24)22-13-7-8-16-17(9-13)26-11-25-16/h4-9,12H,10-11H2,1-3H3/b22-18-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.36374  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665294  Sterimol/B1: 2.48266  Sterimol/B2: 4.26125  Sterimol/B3: 5.14887
  Sterimol/B4: 5.76819  Sterimol/L: 16.7916 
 
 Surface and Volume Properties
  Accessible surface: 570.969  Positive charged surface: 375.348  Negative charged surface: 195.621  Volume: 327
  Hydrophobic surface: 438.165  Hydrophilic surface: 132.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.