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ASINEX-ZINC04230409

 MMsINC code: MMs00319435
Type: Tautomer
Formula: C21H26ClN5
SMILES:   Clc1ccc(cc1)C(N(Cc1ccccc1)CC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.927 g/mol  logS: -4.51167  SlogP: 5.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22979  Sterimol/B1: 2.3947  Sterimol/B2: 5.49017  Sterimol/B3: 6.40668
  Sterimol/B4: 8.02079  Sterimol/L: 13.7927 
 
 Surface and Volume Properties
  Accessible surface: 611.085  Positive charged surface: 314.297  Negative charged surface: 265.804  Volume: 377.875
  Hydrophobic surface: 527.594  Hydrophilic surface: 83.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00319434
ASINEX-ZINC04230409