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PUBCHEM-ZINC03715971

 MMsINC code: MMs03055271
Type: Neutral
Formula: C20H23N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1C(C)(C)C)-c1[nH]nc(N)c1
InChI:   InChI=1/C20H23N3O/c1-20(2,3)16-11-15(17-12-19(21)23-22-17)9-10-18(16)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H3,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -5.77265  SlogP: 4.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061608  Sterimol/B1: 2.43439  Sterimol/B2: 3.61752  Sterimol/B3: 3.63075
  Sterimol/B4: 7.50094  Sterimol/L: 18.5047 
 
 Surface and Volume Properties
  Accessible surface: 595.389  Positive charged surface: 364.321  Negative charged surface: 231.068  Volume: 331.75
  Hydrophobic surface: 400.682  Hydrophilic surface: 194.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.