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ASINEX-ZINC04610696

 MMsINC code: MMs00355586
Type: Neutral
Formula: C24H18N6
SMILES:   n1cnc2n(ncc2c1N\N=C\c1c2c3c(CCc3ccc2)cc1)-c1ccccc1
InChI:   InChI=1/C24H18N6/c1-2-6-19(7-3-1)30-24-21(14-28-30)23(25-15-26-24)29-27-13-18-12-11-17-10-9-16-5-4-8-20(18)22(16)17/h1-8,11-15H,9-10H2,(H,25,26,29)/b27-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.45 g/mol  logS: -7.7098  SlogP: 4.51324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737813  Sterimol/B1: 2.70556  Sterimol/B2: 2.77523  Sterimol/B3: 4.05438
  Sterimol/B4: 5.97953  Sterimol/L: 20.5954 
 
 Surface and Volume Properties
  Accessible surface: 662.915  Positive charged surface: 409.535  Negative charged surface: 236.047  Volume: 373.75
  Hydrophobic surface: 561.65  Hydrophilic surface: 101.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.