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ENAMINE-ZINC06609117

 MMsINC code: MMs01685921
Type: Ionized
Formula: C23H31N2O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)Cc1ccc(OCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O4/c1-3-29-21-8-4-18(5-9-21)16-23(26)24-17-22(25-12-14-28-15-13-25)19-6-10-20(27-2)11-7-19/h4-11,22H,3,12-17H2,1-2H3,(H,24,26)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.95333  SlogP: 1.50447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751949  Sterimol/B1: 3.80028  Sterimol/B2: 4.10844  Sterimol/B3: 4.55502
  Sterimol/B4: 8.40129  Sterimol/L: 19.4338 
 
 Surface and Volume Properties
  Accessible surface: 720.323  Positive charged surface: 561.036  Negative charged surface: 159.287  Volume: 407.625
  Hydrophobic surface: 644.184  Hydrophilic surface: 76.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01685920
ENAMINE-ZINC06609117