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PUBCHEM-ZINC01845001

 MMsINC code: MMs02823495
Type: Neutral
Formula: C19H27N3O5
SMILES:   o1c2c(cc1)c(OC)c(NC(=O)C)c(OCCN1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.441 g/mol  logS: -3.13542  SlogP: 2.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905106  Sterimol/B1: 2.79842  Sterimol/B2: 2.80275  Sterimol/B3: 4.31121
  Sterimol/B4: 9.10884  Sterimol/L: 16.8751 
 
 Surface and Volume Properties
  Accessible surface: 613.947  Positive charged surface: 496.057  Negative charged surface: 113.258  Volume: 367.25
  Hydrophobic surface: 553.901  Hydrophilic surface: 60.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs02823496
PUBCHEM-ZINC01845001