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CHEMDIV-ZINC02478183

 MMsINC code: MMs00879937
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(cc(cc2)CC)C2C1CC=C2
InChI:   InChI=1/C21H21NO2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(22-19)14-7-9-15(10-8-14)21(23)24/h3-4,6-12,16-17,20,22H,2,5H2,1H3,(H,23,24)/t16-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.57912  SlogP: 4.86917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124072  Sterimol/B1: 3.68011  Sterimol/B2: 3.72933  Sterimol/B3: 4.78338
  Sterimol/B4: 6.66887  Sterimol/L: 16.4927 
 
 Surface and Volume Properties
  Accessible surface: 567.384  Positive charged surface: 360.555  Negative charged surface: 206.829  Volume: 318.25
  Hydrophobic surface: 397.692  Hydrophilic surface: 169.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00879938
CHEMDIV-ZINC02478183