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PUBCHEM-ZINC05738076

 MMsINC code: MMs03366924
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(ccc2OC)C)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O2/c1-16-7-8-20(27-2)19(15-16)24-22-17-5-3-4-6-18(17)23-21(25-22)9-10-26-11-13-28-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.64652  SlogP: 3.56509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909303  Sterimol/B1: 2.54325  Sterimol/B2: 2.67006  Sterimol/B3: 5.67885
  Sterimol/B4: 11.4955  Sterimol/L: 16.4502 
 
 Surface and Volume Properties
  Accessible surface: 671.509  Positive charged surface: 493.287  Negative charged surface: 172.661  Volume: 375.875
  Hydrophobic surface: 613.589  Hydrophilic surface: 57.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03366925
PUBCHEM-ZINC05738076