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IBS-ZINC04898911

 MMsINC code: MMs01906145
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1cc2c(nc(nc2N2CCN(CC2)CC)-c2ccccc2)cc1OC
InChI:   InChI=1/C22H26N4O2/c1-4-25-10-12-26(13-11-25)22-17-14-19(27-2)20(28-3)15-18(17)23-21(24-22)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.53345  SlogP: 3.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588277  Sterimol/B1: 2.65442  Sterimol/B2: 4.60722  Sterimol/B3: 7.60024
  Sterimol/B4: 8.1646  Sterimol/L: 16.3235 
 
 Surface and Volume Properties
  Accessible surface: 672.227  Positive charged surface: 509.444  Negative charged surface: 152.937  Volume: 378
  Hydrophobic surface: 595.194  Hydrophilic surface: 77.033
 
 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


MMs01906146
IBS-ZINC04898911