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PUBCHEM-ZINC06242734

 MMsINC code: MMs03633382
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(CC)c1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1ccncc1
InChI:   InChI=1/C20H18N4O2/c1-3-26-18-5-4-14(10-19(18)25-2)15-11-17(13-6-8-23-9-7-13)24-20(22)16(15)12-21/h4-11H,3H2,1-2H3,(H2,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.5012  SlogP: 3.67178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598713  Sterimol/B1: 2.91261  Sterimol/B2: 3.66691  Sterimol/B3: 4.4095
  Sterimol/B4: 7.67356  Sterimol/L: 17.6043 
 
 Surface and Volume Properties
  Accessible surface: 612.465  Positive charged surface: 427.375  Negative charged surface: 175.196  Volume: 335.75
  Hydrophobic surface: 428.636  Hydrophilic surface: 183.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.