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ENAMINE-ZINC05414246

 MMsINC code: MMs01610332
Type: Neutral
Formula: C25H32N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O3/c1-19-4-8-21(9-5-19)18-23(27-24(29)22-10-6-20(2)7-11-22)25(30)26-12-3-13-28-14-16-31-17-15-28/h4-11,18H,3,12-17H2,1-2H3,(H,26,30)(H,27,29)/p+1/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.35744  SlogP: 1.49574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062665  Sterimol/B1: 2.14144  Sterimol/B2: 3.27254  Sterimol/B3: 5.11205
  Sterimol/B4: 10.4974  Sterimol/L: 19.2723 
 
 Surface and Volume Properties
  Accessible surface: 787.698  Positive charged surface: 566.247  Negative charged surface: 221.45  Volume: 431.375
  Hydrophobic surface: 690.518  Hydrophilic surface: 97.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01610333
ENAMINE-ZINC05414246