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COMGENEX-ZINC06688192

 MMsINC code: MMs01183052
Type: Ionized
Formula: C23H23N2O5-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.446 g/mol  logS: -4.47708  SlogP: 0.83887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684844  Sterimol/B1: 3.69934  Sterimol/B2: 3.73099  Sterimol/B3: 4.05273
  Sterimol/B4: 5.68602  Sterimol/L: 19.6361 
 
 Surface and Volume Properties
  Accessible surface: 650.924  Positive charged surface: 390.332  Negative charged surface: 260.592  Volume: 382.75
  Hydrophobic surface: 539.027  Hydrophilic surface: 111.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01183051
COMGENEX-ZINC06688192