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ASINEX-ZINC04850161

 MMsINC code: MMs00381244
Type: Tautomer
Formula: C23H29ClN6
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29ClN6/c1-23(2,3)30-22(25-26-27-30)21(19-9-11-20(24)12-10-19)29-15-13-28(14-16-29)17-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.98 g/mol  logS: -4.23119  SlogP: 4.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141118  Sterimol/B1: 4.20516  Sterimol/B2: 4.91874  Sterimol/B3: 5.08267
  Sterimol/B4: 7.2148  Sterimol/L: 17.1584 
 
 Surface and Volume Properties
  Accessible surface: 685.428  Positive charged surface: 393.487  Negative charged surface: 257.998  Volume: 413.5
  Hydrophobic surface: 607.198  Hydrophilic surface: 78.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00381243
ASINEX-ZINC04850161