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CHEMBRIDGE-ZINC02362121

 MMsINC code: MMs00708244
Type: Neutral
Formula: C22H28N4O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CCN(CC2)CC)C1
InChI:   InChI=1/C22H28N4O3/c1-4-25-7-9-26(10-8-25)22-23-14-17-18(24-22)11-16(12-19(17)27)15-5-6-20(28-2)21(13-15)29-3/h5-6,13-14,16H,4,7-12H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.51914  SlogP: 2.54837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787467  Sterimol/B1: 2.17071  Sterimol/B2: 4.53875  Sterimol/B3: 4.9245
  Sterimol/B4: 8.24942  Sterimol/L: 20.0529 
 
 Surface and Volume Properties
  Accessible surface: 692.604  Positive charged surface: 569.05  Negative charged surface: 123.554  Volume: 388
  Hydrophobic surface: 579.446  Hydrophilic surface: 113.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00708245
CHEMBRIDGE-ZINC02362121