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IBS-ZINC02434498

 MMsINC code: MMs01863028
Type: Neutral
Formula: C22H29ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CC[NH+](CC1)CC)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H28ClN5/c1-5-26-10-12-27(13-11-26)20-14-19(22(2,3)4)25-21-18(15-24-28(20)21)16-6-8-17(23)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -5.27878  SlogP: 3.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651415  Sterimol/B1: 3.60709  Sterimol/B2: 3.8048  Sterimol/B3: 4.94848
  Sterimol/B4: 7.78098  Sterimol/L: 18.4798 
 
 Surface and Volume Properties
  Accessible surface: 681.837  Positive charged surface: 470.565  Negative charged surface: 211.272  Volume: 404.5
  Hydrophobic surface: 577.324  Hydrophilic surface: 104.513
 
 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


MMs01863029
IBS-ZINC02434498