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PUBCHEM-ZINC00864376

 MMsINC code: MMs02739960
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC1(CC(Nc2ccccc2)=C(C(=O)C)C(C1C(=O)C)c1cccnc1)C
InChI:   InChI=1/C22H24N2O3/c1-14(25)19-18(24-17-9-5-4-6-10-17)12-22(3,27)21(15(2)26)20(19)16-8-7-11-23-13-16/h4-11,13,20-21,24,27H,12H2,1-3H3/t20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -2.79742  SlogP: 3.4803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135766  Sterimol/B1: 3.05991  Sterimol/B2: 3.31024  Sterimol/B3: 4.04781
  Sterimol/B4: 7.18074  Sterimol/L: 15.3482 
 
 Surface and Volume Properties
  Accessible surface: 576.063  Positive charged surface: 350.284  Negative charged surface: 225.779  Volume: 358.25
  Hydrophobic surface: 454.253  Hydrophilic surface: 121.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.