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ENAMINE-ZINC03477422

 MMsINC code: MMs01464145
Type: Neutral
Formula: C20H18N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C20H18N4O2/c21-11-9-19(25)24-16-7-5-14(6-8-16)20(26)22-12-10-15-13-23-18-4-2-1-3-17(15)18/h1-8,13,23H,9-10,12H2,(H,22,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.11166  SlogP: 2.99255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366948  Sterimol/B1: 2.55815  Sterimol/B2: 3.68714  Sterimol/B3: 4.04676
  Sterimol/B4: 6.84235  Sterimol/L: 21.6763 
 
 Surface and Volume Properties
  Accessible surface: 635.102  Positive charged surface: 376.802  Negative charged surface: 254.069  Volume: 333.875
  Hydrophobic surface: 419.563  Hydrophilic surface: 215.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.