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IBS-ZINC05343284

 MMsINC code: MMs01940533
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c(c1)C(=O)Nc1cc(ccc1C)C)C
InChI:   InChI=1/C20H21N3O2/c1-11-5-6-13(3)15(8-11)21-20(25)17-10-16(22-23-17)19-14(4)7-12(2)9-18(19)24/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)=105.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.55929  SlogP: 4.26828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154857  Sterimol/B1: 2.07751  Sterimol/B2: 2.54293  Sterimol/B3: 3.43695
  Sterimol/B4: 7.5775  Sterimol/L: 18.7382 
 
 Surface and Volume Properties
  Accessible surface: 609.277  Positive charged surface: 375.084  Negative charged surface: 234.193  Volume: 331.375
  Hydrophobic surface: 493.272  Hydrophilic surface: 116.005
 
 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.