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COMGENEX-ZINC00320315

 MMsINC code: MMs01121889
Type: Neutral
Formula: C18H21ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-6-5-11-22-16(12)20-15(17(22)21-18(2,3)4)13-7-9-14(19)10-8-13/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)=56.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -4.8271  SlogP: 4.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137843  Sterimol/B1: 3.42722  Sterimol/B2: 3.9819  Sterimol/B3: 4.05071
  Sterimol/B4: 7.72468  Sterimol/L: 13.9819 
 
 Surface and Volume Properties
  Accessible surface: 556.796  Positive charged surface: 339.024  Negative charged surface: 217.772  Volume: 316.125
  Hydrophobic surface: 465.666  Hydrophilic surface: 91.13
 
 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


MMs01121890
COMGENEX-ZINC00320315