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PUBCHEM-ZINC01845001

 MMsINC code: MMs02823496
Type: Ionized
Formula: C19H28N3O5+
SMILES:   o1c2c(cc1)c(OC)c(NC(=O)C)c(OCC[NH+]1CCN(CC1)C)c2OC
InChI:   InChI=1/C19H27N3O5/c1-13(23)20-15-16(24-3)14-5-11-26-17(14)19(25-4)18(15)27-12-10-22-8-6-21(2)7-9-22/h5,11H,6-10,12H2,1-4H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -3.11103  SlogP: 0.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876338  Sterimol/B1: 2.26276  Sterimol/B2: 2.90139  Sterimol/B3: 4.17393
  Sterimol/B4: 10.3082  Sterimol/L: 16.1864 
 
 Surface and Volume Properties
  Accessible surface: 621.129  Positive charged surface: 505.546  Negative charged surface: 111.337  Volume: 369.125
  Hydrophobic surface: 552.401  Hydrophilic surface: 68.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02823495
PUBCHEM-ZINC01845001