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NCID-ZINC05665638

 MMsINC code: MMs02485952
Type: Neutral
Formula: C22H26N4O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N
InChI:   InChI=1/C22H26N4O/c1-3-26(4-2)14-15-27-19-12-10-18(11-13-19)21-16-20(24-22(23)25-21)17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -6.00341  SlogP: 4.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377376  Sterimol/B1: 2.23979  Sterimol/B2: 4.48937  Sterimol/B3: 5.88677
  Sterimol/B4: 7.02145  Sterimol/L: 20.0157 
 
 Surface and Volume Properties
  Accessible surface: 679.984  Positive charged surface: 448.792  Negative charged surface: 221.744  Volume: 373.375
  Hydrophobic surface: 526.052  Hydrophilic surface: 153.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02485953
NCID-ZINC05665638