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IBS-ZINC04675098

 MMsINC code: MMs01888395
Type: Tautomer
Formula: C23H21ClN4
SMILES:   Clc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CCCC)cc1
InChI:   InChI=1/C23H21ClN4/c1-3-4-7-18-15(2)19(14-25)23-27-20-8-5-6-9-21(20)28(23)22(18)26-17-12-10-16(24)11-13-17/h5-6,8-13,26H,3-4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.902 g/mol  logS: -7.39102  SlogP: 6.47128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118462  Sterimol/B1: 3.41867  Sterimol/B2: 4.37003  Sterimol/B3: 5.34252
  Sterimol/B4: 9.25877  Sterimol/L: 15.1104 
 
 Surface and Volume Properties
  Accessible surface: 640.952  Positive charged surface: 341.431  Negative charged surface: 299.522  Volume: 376.5
  Hydrophobic surface: 512.191  Hydrophilic surface: 128.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01888394
IBS-ZINC04675098