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IBS-ZINC05321579

 MMsINC code: MMs01938292
Type: Neutral
Formula: C20H26N6O
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1
InChI:   InChI=1/C20H26N6O/c1-15-16(2)26(17-5-3-6-21-13-17)20-18(15)19(23-14-24-20)22-7-4-8-25-9-11-27-12-10-25/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -3.24715  SlogP: 2.56654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262595  Sterimol/B1: 2.59747  Sterimol/B2: 2.65119  Sterimol/B3: 3.842
  Sterimol/B4: 7.70887  Sterimol/L: 20.9315 
 
 Surface and Volume Properties
  Accessible surface: 660.606  Positive charged surface: 529.586  Negative charged surface: 125.214  Volume: 364.5
  Hydrophobic surface: 561.079  Hydrophilic surface: 99.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01938293
IBS-ZINC05321579