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PUBCHEM-ZINC06340446

 MMsINC code: MMs03676659
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(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/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.23787  SlogP: 3.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700205  Sterimol/B1: 3.03201  Sterimol/B2: 3.36894  Sterimol/B3: 4.95675
  Sterimol/B4: 8.08872  Sterimol/L: 16.8211 
 
 Surface and Volume Properties
  Accessible surface: 652.599  Positive charged surface: 440.021  Negative charged surface: 212.578  Volume: 359.125
  Hydrophobic surface: 542.913  Hydrophilic surface: 109.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03676660
PUBCHEM-ZINC06340446