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ENAMINE-ZINC03250254

 MMsINC code: MMs01330244
Type: Neutral
Formula: C19H25N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C19H24N2O3/c1-4-14-5-8-16(9-6-14)21-19(22)13-20-12-15-7-10-17(23-2)18(11-15)24-3/h5-11,20H,4,12-13H2,1-3H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.18732  SlogP: 2.23467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509919  Sterimol/B1: 3.44597  Sterimol/B2: 4.13917  Sterimol/B3: 4.20183
  Sterimol/B4: 5.96256  Sterimol/L: 20.7393 
 
 Surface and Volume Properties
  Accessible surface: 655.801  Positive charged surface: 493.517  Negative charged surface: 162.285  Volume: 342
  Hydrophobic surface: 545.284  Hydrophilic surface: 110.517
 
 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


MMs01330245
ENAMINE-ZINC03250254