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MDPI-ZINC03844856

 MMsINC code: MMs02178140
Type: Neutral
Formula: C30H18N6
SMILES:   n1c2c(ncc1-c1cc(cc(c1)-c1nc3c(nc1)cccc3)-c1nc3c(nc1)cccc3)cc
cc2
InChI:   InChI=1/C30H18N6/c1-4-10-25-22(7-1)31-16-28(34-25)19-13-20(29-17-32-23-8-2-5-11-26(23)35-29)15-21(14-19)30-18-33-24-9-3-6-12-27(24)36-30/h1-18H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.516 g/mol  logS: -6.46802  SlogP: 6.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75975e-07  Sterimol/B1: 2.09715  Sterimol/B2: 2.10438  Sterimol/B3: 2.915
  Sterimol/B4: 14.2117  Sterimol/L: 19.306 
 
 Surface and Volume Properties
  Accessible surface: 755.13  Positive charged surface: 419.345  Negative charged surface: 319.178  Volume: 442.25
  Hydrophobic surface: 633.512  Hydrophilic surface: 121.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.