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ASINEX-ZINC00885464

 MMsINC code: MMs00207807
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(n1nnc2c1cccc2)c1cccnc1
InChI:   InChI=1/C22H21N5O4/c1-29-18-11-15(12-19(30-2)20(18)31-3)22(28)24-21(14-7-6-10-23-13-14)27-17-9-5-4-8-16(17)25-26-27/h4-13,21H,1-3H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -3.53277  SlogP: 2.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167864  Sterimol/B1: 2.73358  Sterimol/B2: 3.50041  Sterimol/B3: 6.95458
  Sterimol/B4: 7.69866  Sterimol/L: 17.2101 
 
 Surface and Volume Properties
  Accessible surface: 701.306  Positive charged surface: 479.344  Negative charged surface: 221.962  Volume: 390.125
  Hydrophobic surface: 584.886  Hydrophilic surface: 116.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.