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PUBCHEM-ZINC03682111

 MMsINC code: MMs03041076
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O(CC=C)c1ccccc1C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O2/c1-3-16-25-21-7-5-4-6-18(21)17-22-12-14-23(15-13-22)19-8-10-20(24-2)11-9-19/h3-11H,1,12-17H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -3.69952  SlogP: 2.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752677  Sterimol/B1: 2.96414  Sterimol/B2: 4.58454  Sterimol/B3: 4.74665
  Sterimol/B4: 6.16906  Sterimol/L: 18.7547 
 
 Surface and Volume Properties
  Accessible surface: 628.855  Positive charged surface: 452.053  Negative charged surface: 176.802  Volume: 362.75
  Hydrophobic surface: 545.768  Hydrophilic surface: 83.087
 
 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:


MMs03041075
PUBCHEM-ZINC03682111