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IBS-ZINC05343800

 MMsINC code: MMs01940800
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1c(cc(cc1C)C)-c1n[nH]c(c1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2/c1-12-4-6-15(7-5-12)11-21-20(25)18-10-17(22-23-18)16-9-13(2)8-14(3)19(16)24/h4-10,24H,11H2,1-3H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.02941  SlogP: 3.90396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235338  Sterimol/B1: 3.43032  Sterimol/B2: 3.59907  Sterimol/B3: 3.66324
  Sterimol/B4: 6.05878  Sterimol/L: 19.6613 
 
 Surface and Volume Properties
  Accessible surface: 642.711  Positive charged surface: 390.3  Negative charged surface: 252.411  Volume: 333
  Hydrophobic surface: 497.32  Hydrophilic surface: 145.391
 
 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.