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PUBCHEM-ZINC00337320

 MMsINC code: MMs02658191
Type: Neutral
Formula: C20H18N2O
SMILES:   Oc1cc(C)c(-n2nc3c4c(cccc4C)ccc3c2)c(c1)C
InChI:   InChI=1/C20H18N2O/c1-12-5-4-6-15-7-8-16-11-22(21-19(16)18(12)15)20-13(2)9-17(23)10-14(20)3/h4-11,23H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.377 g/mol  logS: -5.69626  SlogP: 4.80956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720657  Sterimol/B1: 2.47968  Sterimol/B2: 2.60442  Sterimol/B3: 4.53539
  Sterimol/B4: 7.41123  Sterimol/L: 15.9682 
 
 Surface and Volume Properties
  Accessible surface: 530.483  Positive charged surface: 295.706  Negative charged surface: 220.657  Volume: 304.875
  Hydrophobic surface: 462.784  Hydrophilic surface: 67.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.