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PUBCHEM-ZINC05578204

 MMsINC code: MMs03312709
Type: Ionized
Formula: C22H35N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C22H34N2O3/c1-26-20-10-9-18(21(15-20)27-2)16-24-13-11-17(12-14-24)22(25)23-19-7-5-3-4-6-8-19/h9-10,15,17,19H,3-8,11-14,16H2,1-2H3,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.533 g/mol  logS: -3.80049  SlogP: 2.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833643  Sterimol/B1: 2.39243  Sterimol/B2: 2.45418  Sterimol/B3: 6.52316
  Sterimol/B4: 7.51107  Sterimol/L: 20.0054 
 
 Surface and Volume Properties
  Accessible surface: 695.828  Positive charged surface: 580.907  Negative charged surface: 114.921  Volume: 396.125
  Hydrophobic surface: 634.873  Hydrophilic surface: 60.955
 
 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:


MMs03312708
PUBCHEM-ZINC05578204