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CHEMSTAR-ZINC04181260

 MMsINC code: MMs01110676
Type: Tautomer
Formula: C27H23N7
SMILES:   n1c2c(cc(\C=C(\C#N)/c3nn(c(N)c3C#N)-c3ccccc3)c1N1CCCCC1)cccc
2
InChI:   InChI=1/C27H23N7/c28-17-21(25-23(18-29)26(30)34(32-25)22-10-3-1-4-11-22)16-20-15-19-9-5-6-12-24(19)31-27(20)33-13-7-2-8-14-33/h1,3-6,9-12,15-16H,2,7-8,13-14,30H2/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.53 g/mol  logS: -6.29038  SlogP: 4.92887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711868  Sterimol/B1: 2.097  Sterimol/B2: 5.34642  Sterimol/B3: 5.58626
  Sterimol/B4: 8.04421  Sterimol/L: 18.7281 
 
 Surface and Volume Properties
  Accessible surface: 748.696  Positive charged surface: 442.718  Negative charged surface: 300.767  Volume: 433.875
  Hydrophobic surface: 571.259  Hydrophilic surface: 177.437
 
 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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Parent related molecule:


MMs01110675
CHEMSTAR-ZINC04181260