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ENAMINE-ZINC06879748

 MMsINC code: MMs01708502
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(CC)c1ccc(cc1)C[NH+](CC(=O)NC(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C23H30N2O3/c1-6-28-20-13-7-17(8-14-20)15-25(5)16-21(26)24-22(27)18-9-11-19(12-10-18)23(2,3)4/h7-14H,6,15-16H2,1-5H3,(H,24,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -5.95689  SlogP: 2.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291311  Sterimol/B1: 2.66969  Sterimol/B2: 3.74763  Sterimol/B3: 3.78699
  Sterimol/B4: 5.6536  Sterimol/L: 23.9325 
 
 Surface and Volume Properties
  Accessible surface: 747.265  Positive charged surface: 516.127  Negative charged surface: 231.138  Volume: 404.75
  Hydrophobic surface: 567.515  Hydrophilic surface: 179.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01708503
ENAMINE-ZINC06879748