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ASINEX-ZINC01330846

 MMsINC code: MMs00237457
Type: Neutral
Formula: C22H21N5O3
SMILES:   O(C)c1ccc(-n2ncc3c2N=CN(CC(=O)NCCc2ccccc2)C3=O)cc1
InChI:   InChI=1/C22H21N5O3/c1-30-18-9-7-17(8-10-18)27-21-19(13-25-27)22(29)26(15-24-21)14-20(28)23-12-11-16-5-3-2-4-6-16/h2-10,13,15H,11-12,14H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=101.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.49923  SlogP: 2.35537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540709  Sterimol/B1: 2.33271  Sterimol/B2: 3.73503  Sterimol/B3: 4.70348
  Sterimol/B4: 8.44289  Sterimol/L: 21.5937 
 
 Surface and Volume Properties
  Accessible surface: 711.188  Positive charged surface: 460.887  Negative charged surface: 250.301  Volume: 380.375
  Hydrophobic surface: 579.277  Hydrophilic surface: 131.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.