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PUBCHEM-ZINC06792829

 MMsINC code: MMs03861149
Type: Ionized
Formula: C22H31N2O2+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1CCC(Nc2cc(cc(c2)C)C)CC1
InChI:   InChI=1/C22H30N2O2/c1-16-11-17(2)13-20(12-16)23-19-7-9-24(10-8-19)15-18-5-6-21(25-3)22(14-18)26-4/h5-6,11-14,19,23H,7-10,15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -4.42372  SlogP: 3.24644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101838  Sterimol/B1: 2.07199  Sterimol/B2: 4.05407  Sterimol/B3: 5.21297
  Sterimol/B4: 7.61611  Sterimol/L: 18.9591 
 
 Surface and Volume Properties
  Accessible surface: 693.923  Positive charged surface: 546.953  Negative charged surface: 146.97  Volume: 380.5
  Hydrophobic surface: 647.31  Hydrophilic surface: 46.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03861148
PUBCHEM-ZINC06792829