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OAKWOOD-ZINC02599628

 MMsINC code: MMs02547387
Type: Tautomer
Formula: C19H24ClN4+3
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1C[NH+]1CC[NH2+]CC1
InChI:   InChI=1/C19H21ClN4/c1-14-3-2-10-24-17(13-23-11-8-21-9-12-23)18(22-19(14)24)15-4-6-16(20)7-5-15/h2-7,10,21H,8-9,11-13H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.882 g/mol  logS: -3.62912  SlogP: 0.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191022  Sterimol/B1: 3.19881  Sterimol/B2: 4.37207  Sterimol/B3: 4.82494
  Sterimol/B4: 10.5428  Sterimol/L: 13.5581 
 
 Surface and Volume Properties
  Accessible surface: 602.981  Positive charged surface: 420.447  Negative charged surface: 182.534  Volume: 341.875
  Hydrophobic surface: 499.325  Hydrophilic surface: 103.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02547386
OAKWOOD-ZINC02599628