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IBS-ZINC05340637

 MMsINC code: MMs01939906
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1c(ccc(C)c1C)-c1n[nH]c(c1)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C20H21N3O2/c1-11-8-9-15(19(24)14(11)4)16-10-17(23-22-16)20(25)21-18-12(2)6-5-7-13(18)3/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)=104.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.93239  SlogP: 4.26828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588137  Sterimol/B1: 2.35103  Sterimol/B2: 2.43572  Sterimol/B3: 5.33723
  Sterimol/B4: 6.26502  Sterimol/L: 18.7251 
 
 Surface and Volume Properties
  Accessible surface: 606.618  Positive charged surface: 363.426  Negative charged surface: 243.192  Volume: 331
  Hydrophobic surface: 490.476  Hydrophilic surface: 116.142
 
 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.