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PUBCHEM-ZINC06580669

 MMsINC code: MMs03807200
Type: Neutral
Formula: C20H22N4O2
SMILES:   OC1C(O)C(N=C(NC1Cc1ccccc1)NC#N)Cc1ccccc1
InChI:   InChI=1/C20H22N4O2/c21-13-22-20-23-16(11-14-7-3-1-4-8-14)18(25)19(26)17(24-20)12-15-9-5-2-6-10-15/h1-10,16-19,25-26H,11-12H2,(H2,22,23,24)/t16-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.53493  SlogP: 0.960624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130991  Sterimol/B1: 3.48557  Sterimol/B2: 3.88463  Sterimol/B3: 4.65262
  Sterimol/B4: 6.46498  Sterimol/L: 15.453 
 
 Surface and Volume Properties
  Accessible surface: 592.088  Positive charged surface: 365.137  Negative charged surface: 226.951  Volume: 343.875
  Hydrophobic surface: 426.706  Hydrophilic surface: 165.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.