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IBS-ZINC04793738

MMsINC code: MMs01893921

Type: Neutral
Formula: C24H21N3O2
SMILES:   Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C24H21N3O2/c1-26(2)18-13-10-17(11-14-18)12-15-23-25-22-9-4-3-8-21(22)24(29)27(23)19-6-5-7-20(28)16-19/h3-16,28H,1-2H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -5.7485  SlogP: 4.862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381392  Sterimol/B1: 3.84182  Sterimol/B2: 3.92229  Sterimol/B3: 4.04163
  Sterimol/B4: 8.76609  Sterimol/L: 18.2547 
 
 Surface and Volume Properties
  Accessible surface: 667.223  Positive charged surface: 421.962  Negative charged surface: 245.261  Volume: 376.5
  Hydrophobic surface: 574.484  Hydrophilic surface: 92.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.