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ASINEX-ZINC04902457

 MMsINC code: MMs00399417
Type: Neutral
Formula: C22H25N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2nc(cc2N=C2C=1CCC2)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N6/c1-16-6-8-17(9-7-16)20-14-21-25-19-5-2-4-18(19)22(28(21)26-20)24-10-3-12-27-13-11-23-15-27/h6-9,11,13-15,24H,2-5,10,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.484 g/mol  logS: -4.48803  SlogP: 3.85902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361959  Sterimol/B1: 2.44699  Sterimol/B2: 3.56726  Sterimol/B3: 3.61564
  Sterimol/B4: 11.6084  Sterimol/L: 17.225 
 
 Surface and Volume Properties
  Accessible surface: 690.155  Positive charged surface: 518.691  Negative charged surface: 171.464  Volume: 378.75
  Hydrophobic surface: 541.838  Hydrophilic surface: 148.317
 
 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: 1
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Ions/Tautomers related molecules


MMs00399418
ASINEX-ZINC04902457