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FDA-ZINC00001210

 MMsINC code: MMs01724865
Type: Neutral
Formula: C18H20ClN4+
SMILES:   Clc1cc2N=C(N3CC[NH+](CC3)C)c3c(Nc2cc1)cccc3
InChI:   InChI=1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.839 g/mol  logS: -4.0751  SlogP: 2.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129467  Sterimol/B1: 2.18155  Sterimol/B2: 4.79655  Sterimol/B3: 5.83989
  Sterimol/B4: 7.60137  Sterimol/L: 13.5326 
 
 Surface and Volume Properties
  Accessible surface: 561.283  Positive charged surface: 381.207  Negative charged surface: 180.076  Volume: 318.75
  Hydrophobic surface: 486.163  Hydrophilic surface: 75.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01724866
FDA-ZINC00001210