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PUBCHEM-ZINC04725473

 MMsINC code: MMs03163537
Type: Ionized
Formula: C18H29N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C18H28N2O3/c1-13(2)19-18(21)14-7-9-20(10-8-14)12-15-5-6-16(22-3)11-17(15)23-4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -2.46855  SlogP: 1.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103786  Sterimol/B1: 2.10627  Sterimol/B2: 4.2982  Sterimol/B3: 4.72711
  Sterimol/B4: 7.30596  Sterimol/L: 18.4798 
 
 Surface and Volume Properties
  Accessible surface: 618.966  Positive charged surface: 500.597  Negative charged surface: 118.37  Volume: 336.75
  Hydrophobic surface: 521.512  Hydrophilic surface: 97.454
 
 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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Parent related molecule:


MMs03163536
PUBCHEM-ZINC04725473