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ASINEX-ZINC00649622

 MMsINC code: MMs00145381
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-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2954 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: 0.170938  Sterimol/B1: 2.25258  Sterimol/B2: 3.26927  Sterimol/B3: 4.98376
  Sterimol/B4: 10.7815  Sterimol/L: 15.0497 
 
 Surface and Volume Properties
  Accessible surface: 601.675  Positive charged surface: 389.431  Negative charged surface: 212.244  Volume: 346.375
  Hydrophobic surface: 446.635  Hydrophilic surface: 155.04
 
 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.