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ASINEX-ZINC04411409

 MMsINC code: MMs00333485
Type: Neutral
Formula: C21H28N4O5
SMILES:   o1nc(NC(=O)CCC(=O)N(CC(=O)NCCOC)c2cccc(C)c2C)cc1C
InChI:   InChI=1/C21H28N4O5/c1-14-6-5-7-17(16(14)3)25(13-20(27)22-10-11-29-4)21(28)9-8-19(26)23-18-12-15(2)30-24-18/h5-7,12H,8-11,13H2,1-4H3,(H,22,27)(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -3.46185  SlogP: 2.11436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672522  Sterimol/B1: 2.0914  Sterimol/B2: 3.42733  Sterimol/B3: 5.36853
  Sterimol/B4: 10.0795  Sterimol/L: 21.6542 
 
 Surface and Volume Properties
  Accessible surface: 746.722  Positive charged surface: 510.932  Negative charged surface: 235.79  Volume: 403
  Hydrophobic surface: 595.464  Hydrophilic surface: 151.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.