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ASINEX-ZINC04849927

 MMsINC code: MMs00380719
Type: Neutral
Formula: C23H33ClN6
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C23H33ClN6/c24-19-12-10-18(11-13-19)22(23-25-26-27-30(23)21-8-4-5-9-21)29-16-14-28(15-17-29)20-6-2-1-3-7-20/h10-13,20-22H,1-9,14-17H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.012 g/mol  logS: -3.90872  SlogP: 4.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074729  Sterimol/B1: 2.62511  Sterimol/B2: 5.66202  Sterimol/B3: 5.90561
  Sterimol/B4: 8.38202  Sterimol/L: 17.5269 
 
 Surface and Volume Properties
  Accessible surface: 697.11  Positive charged surface: 457.662  Negative charged surface: 206.578  Volume: 420.625
  Hydrophobic surface: 674.184  Hydrophilic surface: 22.926
 
 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: 0
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Ions/Tautomers related molecules


MMs00380721
ASINEX-ZINC04849927


MMs00380720
ASINEX-ZINC04849927