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IBS-ZINC01260931

 MMsINC code: MMs01764849
Type: Neutral
Formula: C22H24N4O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2CCN(CC)CC)cccc1
InChI:   InChI=1/C22H24N4O2/c1-3-24(4-2)11-12-25-18-7-5-6-8-19(18)26-14-17(23-22(25)26)16-9-10-20-21(13-16)28-15-27-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.31707  SlogP: 4.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437007  Sterimol/B1: 2.31667  Sterimol/B2: 3.13353  Sterimol/B3: 4.69334
  Sterimol/B4: 10.2911  Sterimol/L: 17.0665 
 
 Surface and Volume Properties
  Accessible surface: 661.193  Positive charged surface: 439.709  Negative charged surface: 221.484  Volume: 374
  Hydrophobic surface: 523.733  Hydrophilic surface: 137.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01764850
IBS-ZINC01260931