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PUBCHEM-ZINC06340324

 MMsINC code: MMs03676638
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)C1CC1c1ccccc1
InChI:   InChI=1/C22H24N2O3/c25-22(19-13-18(19)17-4-2-1-3-5-17)24-10-8-23(9-11-24)14-16-6-7-20-21(12-16)27-15-26-20/h1-7,12,18-19H,8-11,13-15H2/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -3.21348  SlogP: 1.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834734  Sterimol/B1: 2.27476  Sterimol/B2: 4.41483  Sterimol/B3: 5.14458
  Sterimol/B4: 5.66818  Sterimol/L: 18.7224 
 
 Surface and Volume Properties
  Accessible surface: 649.722  Positive charged surface: 465.524  Negative charged surface: 184.198  Volume: 365.25
  Hydrophobic surface: 548.645  Hydrophilic surface: 101.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03676637
PUBCHEM-ZINC06340324