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CHEMDIV-ZINC01145134

 MMsINC code: MMs00863244
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O3/c1-23(2)17-6-8-18(9-7-17)24-19(11-15-22(25)26)10-14-21(24)16-4-12-20(27-3)13-5-16/h4-10,12-14H,11,15H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.98465  SlogP: 4.23607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109072  Sterimol/B1: 2.15287  Sterimol/B2: 2.78466  Sterimol/B3: 5.10739
  Sterimol/B4: 10.7111  Sterimol/L: 16.9997 
 
 Surface and Volume Properties
  Accessible surface: 644.572  Positive charged surface: 462.423  Negative charged surface: 182.148  Volume: 364.375
  Hydrophobic surface: 529.846  Hydrophilic surface: 114.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00863245
CHEMDIV-ZINC01145134