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ENAMINE-ZINC03378853

 MMsINC code: MMs01405629
Type: Neutral
Formula: C23H25N2O3+
SMILES:   O(C)c1cc(NC(=O)C([NH2+]Cc2ccc(OC)cc2)c2ccccc2)ccc1
InChI:   InChI=1/C23H24N2O3/c1-27-20-13-11-17(12-14-20)16-24-22(18-7-4-3-5-8-18)23(26)25-19-9-6-10-21(15-19)28-2/h3-15,22,24H,16H2,1-2H3,(H,25,26)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.464 g/mol  logS: -4.96608  SlogP: 3.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740267  Sterimol/B1: 3.63018  Sterimol/B2: 4.03672  Sterimol/B3: 4.39586
  Sterimol/B4: 10.5327  Sterimol/L: 18.1729 
 
 Surface and Volume Properties
  Accessible surface: 709.463  Positive charged surface: 479.299  Negative charged surface: 230.164  Volume: 386.625
  Hydrophobic surface: 649.805  Hydrophilic surface: 59.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01405630
ENAMINE-ZINC03378853