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ENAMINE-ZINC05959211

 MMsINC code: MMs01648760
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O1CC[NH+](CC1)C(CNCC(O)COc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H32N2O4/c1-18-3-7-22(8-4-18)29-17-20(26)15-24-16-23(25-11-13-28-14-12-25)19-5-9-21(27-2)10-6-19/h3-10,20,23-24,26H,11-17H2,1-2H3/p+1/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -3.45684  SlogP: 1.08482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482277  Sterimol/B1: 4.1817  Sterimol/B2: 4.33559  Sterimol/B3: 4.50666
  Sterimol/B4: 7.84647  Sterimol/L: 22.3781 
 
 Surface and Volume Properties
  Accessible surface: 737.849  Positive charged surface: 546.441  Negative charged surface: 191.408  Volume: 415.75
  Hydrophobic surface: 657.828  Hydrophilic surface: 80.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01648759
ENAMINE-ZINC05959211