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NCID-ZINC01697610

 MMsINC code: MMs02328134
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1cc2N(C3=Nc4c(C3=Nc2cc1OC)cccc4)CCN(CC)CC
InChI:   InChI=1/C22H26N4O2/c1-5-25(6-2)11-12-26-18-14-20(28-4)19(27-3)13-17(18)23-21-15-9-7-8-10-16(15)24-22(21)26/h7-10,13-14H,5-6,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.77956  SlogP: 4.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706178  Sterimol/B1: 2.34144  Sterimol/B2: 4.55206  Sterimol/B3: 6.45927
  Sterimol/B4: 8.57958  Sterimol/L: 15.1526 
 
 Surface and Volume Properties
  Accessible surface: 658.262  Positive charged surface: 491.484  Negative charged surface: 166.778  Volume: 376.625
  Hydrophobic surface: 560.68  Hydrophilic surface: 97.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02328135
NCID-ZINC01697610