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ENAMINE-ZINC06600307

 MMsINC code: MMs01682758
Type: Neutral
Formula: C24H27N2O3+
SMILES:   O(c1cc(ccc1)C(=O)NCC([NH+](C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H26N2O3/c1-26(2)23(18-12-14-20(28-3)15-13-18)17-25-24(27)19-8-7-11-22(16-19)29-21-9-5-4-6-10-21/h4-16,23H,17H2,1-3H3,(H,25,27)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.0055  SlogP: 3.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483258  Sterimol/B1: 2.0458  Sterimol/B2: 3.60358  Sterimol/B3: 5.53233
  Sterimol/B4: 6.64315  Sterimol/L: 23.1853 
 
 Surface and Volume Properties
  Accessible surface: 705.741  Positive charged surface: 489.284  Negative charged surface: 216.457  Volume: 404.875
  Hydrophobic surface: 618.034  Hydrophilic surface: 87.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01682759
ENAMINE-ZINC06600307