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IBS-ZINC02405032

 MMsINC code: MMs01853215
Type: Neutral
Formula: C22H29ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CC[NH+](CC1)C)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H28ClN5/c1-15-20(16-6-8-17(23)9-7-16)21-24-18(22(2,3)4)14-19(28(21)25-15)27-12-10-26(5)11-13-27/h6-9,14H,10-13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -5.26496  SlogP: 3.27282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866879  Sterimol/B1: 1.969  Sterimol/B2: 3.33044  Sterimol/B3: 4.09615
  Sterimol/B4: 10.5432  Sterimol/L: 17.7013 
 
 Surface and Volume Properties
  Accessible surface: 679.432  Positive charged surface: 476.969  Negative charged surface: 202.463  Volume: 402
  Hydrophobic surface: 575.929  Hydrophilic surface: 103.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01853216
IBS-ZINC02405032