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IBS-ZINC05343496

 MMsINC code: MMs01940643
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c(c1)C(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H21N3O2/c1-11-7-14(4)19(18(24)8-11)16-10-17(23-22-16)20(25)21-15-6-5-12(2)13(3)9-15/h5-10,24H,1-4H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.87274  SlogP: 4.26828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155658  Sterimol/B1: 2.549  Sterimol/B2: 3.38468  Sterimol/B3: 4.06392
  Sterimol/B4: 4.75298  Sterimol/L: 19.7747 
 
 Surface and Volume Properties
  Accessible surface: 615.212  Positive charged surface: 376.649  Negative charged surface: 238.562  Volume: 329.75
  Hydrophobic surface: 484.906  Hydrophilic surface: 130.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.