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ASINEX-ZINC04936911

 MMsINC code: MMs00405697
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(C)c1ccccc1C1N2C(NC(=N1)Nc1ccc(OC)cc1)=NC(=CC2=O)C
InChI:   InChI=1/C21H21N5O3/c1-13-12-18(27)26-19(16-6-4-5-7-17(16)29-3)24-20(25-21(26)22-13)23-14-8-10-15(28-2)11-9-14/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.75338  SlogP: 2.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946357  Sterimol/B1: 2.20851  Sterimol/B2: 3.42013  Sterimol/B3: 4.98873
  Sterimol/B4: 9.75031  Sterimol/L: 17.2321 
 
 Surface and Volume Properties
  Accessible surface: 632.062  Positive charged surface: 435.753  Negative charged surface: 196.309  Volume: 366.375
  Hydrophobic surface: 521.513  Hydrophilic surface: 110.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.