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ASINEX-ZINC04860094

 MMsINC code: MMs00387070
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(OC)cc1)CCC2
InChI:   InChI=1/C22H23N3O4/c1-28-16-8-4-14(5-9-16)19-18-20(24-13-3-12-23(19)24)22(27)25(21(18)26)15-6-10-17(29-2)11-7-15/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=131.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.57554  SlogP: 2.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150713  Sterimol/B1: 2.52815  Sterimol/B2: 3.76182  Sterimol/B3: 4.73532
  Sterimol/B4: 10.5275  Sterimol/L: 16.0192 
 
 Surface and Volume Properties
  Accessible surface: 627.365  Positive charged surface: 459.009  Negative charged surface: 168.356  Volume: 370.125
  Hydrophobic surface: 546.977  Hydrophilic surface: 80.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.