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IBS-ZINC02433221

 MMsINC code: MMs01862574
Type: Neutral
Formula: C25H29N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C25H28N6/c1-18(2)21-17-23(30-15-13-29(14-16-30)22-11-7-8-12-26-22)31-25(27-21)24(19(3)28-31)20-9-5-4-6-10-20/h4-12,17-18H,13-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.549 g/mol  logS: -5.20588  SlogP: 4.03532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709391  Sterimol/B1: 1.969  Sterimol/B2: 3.82669  Sterimol/B3: 3.91879
  Sterimol/B4: 10.4404  Sterimol/L: 19.7881 
 
 Surface and Volume Properties
  Accessible surface: 730.693  Positive charged surface: 522.714  Negative charged surface: 207.979  Volume: 424.625
  Hydrophobic surface: 622.817  Hydrophilic surface: 107.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01862575
IBS-ZINC02433221