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ASINEX-ZINC04905678

 MMsINC code: MMs00401075
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(OCC(C)C)=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H27N3O4/c1-15(2)14-30-23(28)26-21(12-16-13-24-20-7-5-4-6-19(16)20)22(27)25-17-8-10-18(29-3)11-9-17/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.73676  SlogP: 4.10847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050037  Sterimol/B1: 2.39845  Sterimol/B2: 3.29006  Sterimol/B3: 4.53191
  Sterimol/B4: 11.3457  Sterimol/L: 18.9703 
 
 Surface and Volume Properties
  Accessible surface: 716.737  Positive charged surface: 482.922  Negative charged surface: 231.109  Volume: 400.875
  Hydrophobic surface: 563.406  Hydrophilic surface: 153.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.