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PUBCHEM-ZINC06504322

 MMsINC code: MMs03773414
Type: Neutral
Formula: C22H26N4O2
SMILES:   Oc1nc(nc2c1cccc2)CN(CC(=O)Nc1ccc(cc1)C(CC)C)C
InChI:   InChI=1/C22H26N4O2/c1-4-15(2)16-9-11-17(12-10-16)23-21(27)14-26(3)13-20-24-19-8-6-5-7-18(19)22(28)25-20/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H,24,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.80301  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549432  Sterimol/B1: 2.94308  Sterimol/B2: 3.00942  Sterimol/B3: 5.70853
  Sterimol/B4: 6.11889  Sterimol/L: 20.6449 
 
 Surface and Volume Properties
  Accessible surface: 692.377  Positive charged surface: 465.315  Negative charged surface: 221.066  Volume: 379.125
  Hydrophobic surface: 515.999  Hydrophilic surface: 176.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03773415
PUBCHEM-ZINC06504322