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IBS-ZINC02092601

 MMsINC code: MMs01782672
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1N(\N=C\c2ccccc2)CC(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C22H20N4O2/c1-22-20-17(16-9-5-6-10-18(16)24-20)11-12-25(22)19(27)14-26(21(22)28)23-13-15-7-3-2-4-8-15/h2-10,13,24H,11-12,14H2,1H3/b23-13+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -4.60148  SlogP: 2.95557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078861  Sterimol/B1: 2.08869  Sterimol/B2: 4.23921  Sterimol/B3: 5.86057
  Sterimol/B4: 6.94572  Sterimol/L: 17.6923 
 
 Surface and Volume Properties
  Accessible surface: 618.837  Positive charged surface: 366.466  Negative charged surface: 247.499  Volume: 354.5
  Hydrophobic surface: 507.05  Hydrophilic surface: 111.787
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.