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OTAVA-ZINC01292666

 MMsINC code: MMs02560606
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2c(cccc2)/C(=N/Nc2nc(cc(n2)C)C)/C=C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H20N4O3/c1-13-10-14(2)24-22(23-13)26-25-17-12-20(29-19-7-5-4-6-16(17)19)15-8-9-18(27)21(11-15)28-3/h4-12,27H,1-3H3,(H,23,24,26)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.98422  SlogP: 4.05734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102488  Sterimol/B1: 2.67275  Sterimol/B2: 2.79374  Sterimol/B3: 5.89891
  Sterimol/B4: 7.30939  Sterimol/L: 18.4173 
 
 Surface and Volume Properties
  Accessible surface: 687.044  Positive charged surface: 444.173  Negative charged surface: 242.871  Volume: 368.375
  Hydrophobic surface: 571.742  Hydrophilic surface: 115.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.