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ASINEX-ZINC04873297

 MMsINC code: MMs00391142
Type: Neutral
Formula: C22H26N6O
SMILES:   O=C(N)C1CCN(CC1)C(c1ccc(cc1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H26N6O/c1-16-7-9-18(10-8-16)20(27-13-11-19(12-14-27)21(23)29)22-24-25-26-28(22)15-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H2,23,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -3.52988  SlogP: 2.67842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158975  Sterimol/B1: 2.80084  Sterimol/B2: 3.34511  Sterimol/B3: 5.5818
  Sterimol/B4: 10.8225  Sterimol/L: 15.6059 
 
 Surface and Volume Properties
  Accessible surface: 646.426  Positive charged surface: 386.581  Negative charged surface: 226.65  Volume: 384.625
  Hydrophobic surface: 507.175  Hydrophilic surface: 139.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00391143
ASINEX-ZINC04873297