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PUBCHEM-ZINC03703067

 MMsINC code: MMs03049836
Type: Neutral
Formula: C22H22N2O2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1ccncc1
InChI:   InChI=1/C22H22N2O2/c1-25-20-13-18-9-12-24-22(17-7-10-23-11-8-17)19(18)14-21(20)26-15-16-5-3-2-4-6-16/h2-8,10-11,13-14,22,24H,9,12,15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -3.68767  SlogP: 4.26617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112652  Sterimol/B1: 2.2609  Sterimol/B2: 3.4918  Sterimol/B3: 4.57209
  Sterimol/B4: 11.0714  Sterimol/L: 16.1884 
 
 Surface and Volume Properties
  Accessible surface: 623.669  Positive charged surface: 447.125  Negative charged surface: 176.544  Volume: 345.5
  Hydrophobic surface: 577.992  Hydrophilic surface: 45.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049837
PUBCHEM-ZINC03703067