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IBS-ZINC05217252

 MMsINC code: MMs01932180
Type: Neutral
Formula: C18H25ClN5+
SMILES:   Clc1cc2c3ncnc(NCC[NH+](C(C)C)C(C)C)c3[nH]c2cc1
InChI:   InChI=1/C18H24ClN5/c1-11(2)24(12(3)4)8-7-20-18-17-16(21-10-22-18)14-9-13(19)5-6-15(14)23-17/h5-6,9-12,23H,7-8H2,1-4H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.886 g/mol  logS: -4.41747  SlogP: 2.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050102  Sterimol/B1: 2.89861  Sterimol/B2: 3.52955  Sterimol/B3: 4.19673
  Sterimol/B4: 7.29814  Sterimol/L: 18.8904 
 
 Surface and Volume Properties
  Accessible surface: 625.637  Positive charged surface: 391.576  Negative charged surface: 228.074  Volume: 348
  Hydrophobic surface: 451.294  Hydrophilic surface: 174.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01932181
IBS-ZINC05217252