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PUBCHEM-ZINC03678549

 MMsINC code: MMs03040046
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)CC
InChI:   InChI=1/C22H24N2O3/c1-4-13-9-10-19(26-2)16(11-13)21-20-15(12-18(24-21)22(25)27-3)14-7-5-6-8-17(14)23-20/h5-11,18,21,23-24H,4,12H2,1-3H3/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.96766  SlogP: 3.61104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301173  Sterimol/B1: 2.28298  Sterimol/B2: 4.08861  Sterimol/B3: 8.35883
  Sterimol/B4: 9.50706  Sterimol/L: 14.1255 
 
 Surface and Volume Properties
  Accessible surface: 648.117  Positive charged surface: 451.963  Negative charged surface: 191.145  Volume: 359.125
  Hydrophobic surface: 569.842  Hydrophilic surface: 78.275
 
 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


MMs03040047
PUBCHEM-ZINC03678549