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IBS-ZINC02236526

MMsINC code: MMs01811903

Type: Neutral
Formula: C20H19N3O3
SMILES:   O(CC)c1cc2c3N=CN(Cc4ccc(OC)cc4)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C20H19N3O3/c1-3-26-15-8-9-17-16(10-15)18-19(22-17)20(24)23(12-21-18)11-13-4-6-14(25-2)7-5-13/h4-10,12,22H,3,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.62043  SlogP: 4.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841487  Sterimol/B1: 2.77284  Sterimol/B2: 4.26022  Sterimol/B3: 5.30786
  Sterimol/B4: 5.89981  Sterimol/L: 19.3794 
 
 Surface and Volume Properties
  Accessible surface: 615.216  Positive charged surface: 413.306  Negative charged surface: 196.374  Volume: 332.375
  Hydrophobic surface: 471.161  Hydrophilic surface: 144.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.