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ENAMINE-ZINC03426485

 MMsINC code: MMs01434790
Type: Neutral
Formula: C22H18N4O2
SMILES:   O1c2c(OCC1CNc1nc(nc3c1cccc3)-c1cccnc1)cccc2
InChI:   InChI=1/C22H18N4O2/c1-2-8-18-17(7-1)22(26-21(25-18)15-6-5-11-23-12-15)24-13-16-14-27-19-9-3-4-10-20(19)28-16/h1-12,16H,13-14H2,(H,24,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.7136  SlogP: 3.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030505  Sterimol/B1: 2.59248  Sterimol/B2: 2.8723  Sterimol/B3: 3.70908
  Sterimol/B4: 10.4101  Sterimol/L: 18.347 
 
 Surface and Volume Properties
  Accessible surface: 637.287  Positive charged surface: 406.829  Negative charged surface: 219.387  Volume: 351.25
  Hydrophobic surface: 568.042  Hydrophilic surface: 69.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.