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IBS-ZINC01815175

 MMsINC code: MMs01776679
Type: Neutral
Formula: C22H21ClN5+
SMILES:   Clc1nc(N2CCN(CC2)c2cc([nH+]c3c2cccc3)C)c2c(n1)cccc2
InChI:   InChI=1/C22H20ClN5/c1-15-14-20(16-6-2-4-8-18(16)24-15)27-10-12-28(13-11-27)21-17-7-3-5-9-19(17)25-22(23)26-21/h2-9,14H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.898 g/mol  logS: -6.45725  SlogP: 3.88552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10925  Sterimol/B1: 2.24515  Sterimol/B2: 4.71152  Sterimol/B3: 4.84682
  Sterimol/B4: 8.64184  Sterimol/L: 16.8659 
 
 Surface and Volume Properties
  Accessible surface: 650.409  Positive charged surface: 383.041  Negative charged surface: 258.814  Volume: 371.875
  Hydrophobic surface: 557.26  Hydrophilic surface: 93.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01776680
IBS-ZINC01815175