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ENAMINE-ZINC02291214

 MMsINC code: MMs01249445
Type: Tautomer
Formula: C22H28N6O3
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CCN2CCOCC2)c1N)cccc3
InChI:   InChI=1/C22H28N6O3/c23-20-18(22(29)24-14-15-4-3-11-31-15)19-21(26-17-6-2-1-5-16(17)25-19)28(20)8-7-27-9-12-30-13-10-27/h1-2,5-6,15H,3-4,7-14,23H2,(H,24,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.505 g/mol  logS: -3.60907  SlogP: 1.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479815  Sterimol/B1: 2.49256  Sterimol/B2: 3.61808  Sterimol/B3: 4.30884
  Sterimol/B4: 12.2066  Sterimol/L: 19.0503 
 
 Surface and Volume Properties
  Accessible surface: 732.775  Positive charged surface: 551.366  Negative charged surface: 181.408  Volume: 402.875
  Hydrophobic surface: 590.784  Hydrophilic surface: 141.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs01249444
ENAMINE-ZINC02291214