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IBS-ZINC05451559

MMsINC code: MMs01948310

Type: Neutral
Formula: C19H21N3O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(C)C)cc(N(C)C)c2N
InChI:   InChI=1/C19H21N3O2/c1-10(2)21-13-9-14(22(3)4)17(20)16-15(13)18(23)11-7-5-6-8-12(11)19(16)24/h5-10,21H,20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.98417  SlogP: 2.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727015  Sterimol/B1: 2.41236  Sterimol/B2: 3.55378  Sterimol/B3: 4.73088
  Sterimol/B4: 7.86699  Sterimol/L: 13.8653 
 
 Surface and Volume Properties
  Accessible surface: 559.27  Positive charged surface: 398.913  Negative charged surface: 160.357  Volume: 314.25
  Hydrophobic surface: 418.278  Hydrophilic surface: 140.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.