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IBS-ZINC05323103

 MMsINC code: MMs01938935
Type: Tautomer
Formula: C22H26ClN5
SMILES:   Clc1ccccc1-c1c2n(nc1C)C(N1CCN(CC1)CC(C)=C)=CC(=N2)C
InChI:   InChI=1/C22H26ClN5/c1-15(2)14-26-9-11-27(12-10-26)20-13-16(3)24-22-21(17(4)25-28(20)22)18-7-5-6-8-19(18)23/h5-8,13H,1,9-12,14H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.938 g/mol  logS: -5.19722  SlogP: 4.61002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562322  Sterimol/B1: 2.03824  Sterimol/B2: 3.9286  Sterimol/B3: 4.31238
  Sterimol/B4: 9.42368  Sterimol/L: 18.6015 
 
 Surface and Volume Properties
  Accessible surface: 677.573  Positive charged surface: 436.056  Negative charged surface: 241.517  Volume: 389
  Hydrophobic surface: 603.692  Hydrophilic surface: 73.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs01938934
IBS-ZINC05323103