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ASINEX-ZINC04230808

 MMsINC code: MMs00320232
Type: Neutral
Formula: C21H25ClN5+
SMILES:   Clc1ccc(cc1)C[NH+](Cc1ccccc1)Cc1nnnn1C1CCCC1
InChI:   InChI=1/C21H24ClN5/c22-19-12-10-18(11-13-19)15-26(14-17-6-2-1-3-7-17)16-21-23-24-25-27(21)20-8-4-5-9-20/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.919 g/mol  logS: -4.13436  SlogP: 4.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796582  Sterimol/B1: 2.38633  Sterimol/B2: 3.55283  Sterimol/B3: 4.0624
  Sterimol/B4: 8.40692  Sterimol/L: 18.1876 
 
 Surface and Volume Properties
  Accessible surface: 621.298  Positive charged surface: 345.968  Negative charged surface: 242.874  Volume: 379.125
  Hydrophobic surface: 578.941  Hydrophilic surface: 42.357
 
 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


MMs00320233
ASINEX-ZINC04230808