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PUBCHEM-ZINC02017369

 MMsINC code: MMs02853169
Type: Ionized
Formula: C19H29N2O3+
SMILES:   O(C)c1cc2c(n(CC[NH+](CC)CC)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C19H28N2O3/c1-6-20(7-2)11-12-21-14(4)18(19(22)24-8-3)16-13-15(23-5)9-10-17(16)21/h9-10,13H,6-8,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -3.16942  SlogP: 2.32612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714809  Sterimol/B1: 2.70887  Sterimol/B2: 2.80176  Sterimol/B3: 4.82678
  Sterimol/B4: 9.30837  Sterimol/L: 15.5915 
 
 Surface and Volume Properties
  Accessible surface: 629.801  Positive charged surface: 469.006  Negative charged surface: 155.921  Volume: 353.75
  Hydrophobic surface: 514.686  Hydrophilic surface: 115.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02853168
PUBCHEM-ZINC02017369