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VITASM-ZINC04676838

 MMsINC code: MMs03955303
Type: Neutral
Formula: C22H24N2O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)CN(Cc1ccncc1)CC
InChI:   InChI=1/C22H24N2O/c1-2-24(16-19-11-13-23-14-12-19)17-21-9-6-10-22(15-21)25-18-20-7-4-3-5-8-20/h3-15H,2,16-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -3.91158  SlogP: 5.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901351  Sterimol/B1: 2.64597  Sterimol/B2: 3.23812  Sterimol/B3: 4.64485
  Sterimol/B4: 7.55151  Sterimol/L: 16.8172 
 
 Surface and Volume Properties
  Accessible surface: 636.661  Positive charged surface: 428.306  Negative charged surface: 208.355  Volume: 351.375
  Hydrophobic surface: 578.777  Hydrophilic surface: 57.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03955304
VITASM-ZINC04676838