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IBS-ZINC05207538

 MMsINC code: MMs01930545
Type: Neutral
Formula: C25H21N6+
SMILES:   [nH+]1c2c(n(C)c1-c1c3nc4c(nc3n(c1N)-c1ccc(cc1)C)cccc4)cccc2
InChI:   InChI=1/C25H20N6/c1-15-11-13-16(14-12-15)31-23(26)21(24-29-19-9-5-6-10-20(19)30(24)2)22-25(31)28-18-8-4-3-7-17(18)27-22/h3-14H,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.485 g/mol  logS: -7.85131  SlogP: 4.79632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572553  Sterimol/B1: 2.52427  Sterimol/B2: 3.87091  Sterimol/B3: 3.96483
  Sterimol/B4: 10.5097  Sterimol/L: 18.2224 
 
 Surface and Volume Properties
  Accessible surface: 670.515  Positive charged surface: 424.452  Negative charged surface: 246.063  Volume: 394.75
  Hydrophobic surface: 555.122  Hydrophilic surface: 115.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01930546
IBS-ZINC05207538