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CHEMDIV-ZINC06811727

 MMsINC code: MMs01039496
Type: Ionized
Formula: C23H23N2O3-
SMILES:   O=C(Nc1ccc(cc1)C)Cn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3/c1-16-3-7-18(8-4-16)21-13-11-20(12-14-23(27)28)25(21)15-22(26)24-19-9-5-17(2)6-10-19/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.448 g/mol  logS: -5.38772  SlogP: 3.35951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734476  Sterimol/B1: 2.423  Sterimol/B2: 2.71584  Sterimol/B3: 4.65564
  Sterimol/B4: 9.6561  Sterimol/L: 17.1964 
 
 Surface and Volume Properties
  Accessible surface: 642.778  Positive charged surface: 379.856  Negative charged surface: 262.922  Volume: 376.25
  Hydrophobic surface: 554.711  Hydrophilic surface: 88.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01039495
CHEMDIV-ZINC06811727