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CHEMDIV-ZINC04869552

 MMsINC code: MMs00958848
Type: Neutral
Formula: C25H28N6+2
SMILES:   [nH+]1ccc(cc1N1CCN(CC1)C=1n2c([nH+]c3c2cccc3)C(C#N)=C(C)C=1C
C)C
InChI:   InChI=1/C25H26N6/c1-4-19-18(3)20(16-26)24-28-21-7-5-6-8-22(21)31(24)25(19)30-13-11-29(12-14-30)23-15-17(2)9-10-27-23/h5-10,15H,4,11-14H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -5.28223  SlogP: 3.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896069  Sterimol/B1: 2.41031  Sterimol/B2: 2.56935  Sterimol/B3: 5.35229
  Sterimol/B4: 10.9424  Sterimol/L: 18.125 
 
 Surface and Volume Properties
  Accessible surface: 680.439  Positive charged surface: 463.369  Negative charged surface: 217.07  Volume: 423
  Hydrophobic surface: 494.54  Hydrophilic surface: 185.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs00958849
CHEMDIV-ZINC04869552