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COMGENEX-ZINC06688192

 MMsINC code: MMs01183051
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H24N2O5/c26-20(15-17-7-3-1-4-8-17)24-13-11-23(12-14-24)25(19(16-30-23)22(28)29)21(27)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.21663  SlogP: 2.17357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599542  Sterimol/B1: 3.42318  Sterimol/B2: 4.05091  Sterimol/B3: 5.11083
  Sterimol/B4: 6.09416  Sterimol/L: 17.5471 
 
 Surface and Volume Properties
  Accessible surface: 629.913  Positive charged surface: 400.765  Negative charged surface: 229.147  Volume: 374.75
  Hydrophobic surface: 532.373  Hydrophilic surface: 97.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01183052
COMGENEX-ZINC06688192