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MAYBRIDGE-ZINC00155192

 MMsINC code: MMs02142824
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N(CCc2ncccc2)C)c1C
InChI:   InChI=1/C19H20N4O2/c1-14-17(18(22-25-14)15-8-4-3-5-9-15)21-19(24)23(2)13-11-16-10-6-7-12-20-16/h3-10,12H,11,13H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.40127  SlogP: 3.75139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363745  Sterimol/B1: 2.4732  Sterimol/B2: 3.12118  Sterimol/B3: 3.32038
  Sterimol/B4: 8.14572  Sterimol/L: 18.488 
 
 Surface and Volume Properties
  Accessible surface: 602.832  Positive charged surface: 377.542  Negative charged surface: 225.29  Volume: 331.25
  Hydrophobic surface: 545.334  Hydrophilic surface: 57.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.