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PUBCHEM-ZINC05116284

 MMsINC code: MMs03204044
Type: Neutral
Formula: C20H22N2O
SMILES:   OC(c1c(cc(cc1C)C)C)c1cc(-n2ccnc2)ccc1C
InChI:   InChI=1/C20H22N2O/c1-13-9-15(3)19(16(4)10-13)20(23)18-11-17(6-5-14(18)2)22-8-7-21-12-22/h5-12,20,23H,1-4H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -5.14157  SlogP: 4.28318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27109  Sterimol/B1: 2.052  Sterimol/B2: 4.14602  Sterimol/B3: 4.67251
  Sterimol/B4: 8.95822  Sterimol/L: 13.8369 
 
 Surface and Volume Properties
  Accessible surface: 545.634  Positive charged surface: 338.275  Negative charged surface: 207.359  Volume: 314.625
  Hydrophobic surface: 484.271  Hydrophilic surface: 61.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.