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CHEMBLOCK-ZINC04717809

 MMsINC code: MMs00572695
Type: Neutral
Formula: C19H20N4O2
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1
InChI:   InChI=1/C19H20N4O2/c20-13-16-3-1-2-4-18(16)22-19(24)21-17-7-5-15(6-8-17)14-23-9-11-25-12-10-23/h1-8H,9-12,14H2,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.76591  SlogP: 3.30088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645967  Sterimol/B1: 2.67257  Sterimol/B2: 3.85842  Sterimol/B3: 4.42131
  Sterimol/B4: 6.16297  Sterimol/L: 18.8059 
 
 Surface and Volume Properties
  Accessible surface: 615.865  Positive charged surface: 418.402  Negative charged surface: 197.463  Volume: 327.125
  Hydrophobic surface: 467.5  Hydrophilic surface: 148.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00572696
CHEMBLOCK-ZINC04717809