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ASINEX-ZINC00649619

 MMsINC code: MMs00145380
Type: Neutral
Formula: C22H17N3O4
SMILES:   Oc1ccc(cc1)C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C1=3)c1c(cccc1)C2=O
InChI:   InChI=1/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,23,26H,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.395 g/mol  logS: -4.62579  SlogP: 2.422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169792  Sterimol/B1: 2.42305  Sterimol/B2: 3.28985  Sterimol/B3: 4.93133
  Sterimol/B4: 10.5766  Sterimol/L: 14.895 
 
 Surface and Volume Properties
  Accessible surface: 599.337  Positive charged surface: 389.152  Negative charged surface: 210.186  Volume: 346.5
  Hydrophobic surface: 442.049  Hydrophilic surface: 157.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.