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CHEMBLOCK-ZINC04149353

 MMsINC code: MMs00543997
Type: Neutral
Formula: C21H20N4O2
SMILES:   O(C)c1cc(ccc1OC)C1C2C(=CCCC2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C21H20N4O2/c1-26-17-8-7-13(9-18(17)27-2)19-15-6-4-3-5-14(15)16(10-22)20(25)21(19,11-23)12-24/h5,7-9,15-16,19,25H,3-4,6H2,1-2H3/b25-20+/t15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=136.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.5558  SlogP: 3.72062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449267  Sterimol/B1: 2.05854  Sterimol/B2: 4.52485  Sterimol/B3: 6.20906
  Sterimol/B4: 7.43806  Sterimol/L: 13.5383 
 
 Surface and Volume Properties
  Accessible surface: 575.904  Positive charged surface: 384.288  Negative charged surface: 191.616  Volume: 343.875
  Hydrophobic surface: 354.499  Hydrophilic surface: 221.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00543998
CHEMBLOCK-ZINC04149353