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ASINEX-ZINC00320198

 MMsINC code: MMs00118154
Type: Neutral
Formula: C18H21ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-9-10-22-15(11-12)20-16(17(22)21-18(2,3)4)13-5-7-14(19)8-6-13/h5-11,21H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -5.14055  SlogP: 4.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113139  Sterimol/B1: 3.61697  Sterimol/B2: 3.82278  Sterimol/B3: 4.45214
  Sterimol/B4: 6.66946  Sterimol/L: 15.4734 
 
 Surface and Volume Properties
  Accessible surface: 559.344  Positive charged surface: 340.487  Negative charged surface: 218.858  Volume: 316.875
  Hydrophobic surface: 457.975  Hydrophilic surface: 101.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00118155
ASINEX-ZINC00320198