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IBS-ZINC05244021

 MMsINC code: MMs01933446
Type: Neutral
Formula: C19H23ClN5+
SMILES:   Clc1ccccc1-c1c2n(nc1C)C(N1CC[NH+](CC1)C)=CC(=N2)C
InChI:   InChI=1/C19H22ClN5/c1-13-12-17(24-10-8-23(3)9-11-24)25-19(21-13)18(14(2)22-25)15-6-4-5-7-16(15)20/h4-7,12H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.881 g/mol  logS: -4.65965  SlogP: 2.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808848  Sterimol/B1: 2.15195  Sterimol/B2: 4.07838  Sterimol/B3: 4.3251
  Sterimol/B4: 9.30585  Sterimol/L: 16.6632 
 
 Surface and Volume Properties
  Accessible surface: 617.038  Positive charged surface: 434.489  Negative charged surface: 182.55  Volume: 352.5
  Hydrophobic surface: 546.393  Hydrophilic surface: 70.645
 
 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


MMs01933447
IBS-ZINC05244021