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COMGENEX-ZINC06676475

 MMsINC code: MMs01178847
Type: Neutral
Formula: C20H20N3O3+
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)Cc1[nH]c[nH+]c1
InChI:   InChI=1/C20H19N3O3/c24-20(9-16-6-7-18-19(8-16)26-14-25-18)23(12-17-10-21-13-22-17)11-15-4-2-1-3-5-15/h1-8,10,13H,9,11-12,14H2,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -3.71014  SlogP: 2.86177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633886  Sterimol/B1: 2.45938  Sterimol/B2: 3.04199  Sterimol/B3: 3.82646
  Sterimol/B4: 10.4237  Sterimol/L: 16.4981 
 
 Surface and Volume Properties
  Accessible surface: 612.041  Positive charged surface: 431.615  Negative charged surface: 180.426  Volume: 340.5
  Hydrophobic surface: 426.503  Hydrophilic surface: 185.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01178848
COMGENEX-ZINC06676475