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PUBCHEM-ZINC03678668

 MMsINC code: MMs03040167
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc(cc(C)c1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)C
InChI:   InChI=1/C22H24N2O3/c1-12-9-13(2)19(18(10-12)26-3)21-20-15(11-17(24-21)22(25)27-4)14-7-5-6-8-16(14)23-20/h5-10,17,21,23-24H,11H2,1-4H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.92636  SlogP: 3.66551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296745  Sterimol/B1: 4.09832  Sterimol/B2: 5.61263  Sterimol/B3: 5.77253
  Sterimol/B4: 6.46693  Sterimol/L: 14.2197 
 
 Surface and Volume Properties
  Accessible surface: 618.071  Positive charged surface: 448.827  Negative charged surface: 164.96  Volume: 356.375
  Hydrophobic surface: 568.405  Hydrophilic surface: 49.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03040168
PUBCHEM-ZINC03678668