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ASINEX-ZINC04413475

 MMsINC code: MMs00334248
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C22H24N2O2/c1-17-5-7-18(8-6-17)16-26-21-10-9-19(12-22(21)25-2)13-24-15-20-4-3-11-23-14-20/h3-12,14,24H,13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.97772  SlogP: 5.06662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738156  Sterimol/B1: 3.42313  Sterimol/B2: 3.81684  Sterimol/B3: 5.10449
  Sterimol/B4: 6.17943  Sterimol/L: 20.2717 
 
 Surface and Volume Properties
  Accessible surface: 689.849  Positive charged surface: 483.629  Negative charged surface: 206.22  Volume: 360.125
  Hydrophobic surface: 632.657  Hydrophilic surface: 57.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00334249
ASINEX-ZINC04413475