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ASINEX-ZINC04230815

 MMsINC code: MMs00320246
Type: Neutral
Formula: C21H27ClN5+
SMILES:   Clc1ccccc1C[NH+](Cc1ccccc1)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C21H26ClN5/c1-4-21(2,3)27-20(23-24-25-27)16-26(14-17-10-6-5-7-11-17)15-18-12-8-9-13-19(18)22/h5-13H,4,14-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.935 g/mol  logS: -4.36184  SlogP: 4.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130169  Sterimol/B1: 3.32186  Sterimol/B2: 4.04329  Sterimol/B3: 4.55219
  Sterimol/B4: 7.60678  Sterimol/L: 17.2639 
 
 Surface and Volume Properties
  Accessible surface: 614.138  Positive charged surface: 366.825  Negative charged surface: 219.808  Volume: 388.625
  Hydrophobic surface: 542.392  Hydrophilic surface: 71.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00320247
ASINEX-ZINC04230815