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PUBCHEM-ZINC00033878

 MMsINC code: MMs02627925
Type: Neutral
Formula: C20H22N2O2
SMILES:   O1C2CC3C(C4N(CC3(C4C23c2c(NC3=O)cccc2)C=C)C)C1
InChI:   InChI=1/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.02733  SlogP: 2.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294339  Sterimol/B1: 2.20946  Sterimol/B2: 2.27789  Sterimol/B3: 6.08163
  Sterimol/B4: 7.72454  Sterimol/L: 12.2752 
 
 Surface and Volume Properties
  Accessible surface: 497.08  Positive charged surface: 349.072  Negative charged surface: 148.007  Volume: 304.25
  Hydrophobic surface: 388.987  Hydrophilic surface: 108.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02627926
PUBCHEM-ZINC00033878