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ASINEX-ZINC04984857

 MMsINC code: MMs00422337
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(NC(=O)CN2c3c(cccc3)C(=O)N3C(CCC3)C2=O)ccc1
InChI:   InChI=1/C21H21N3O4/c1-28-15-7-4-6-14(12-15)22-19(25)13-24-17-9-3-2-8-16(17)20(26)23-11-5-10-18(23)21(24)27/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.26915  SlogP: 2.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567729  Sterimol/B1: 3.36318  Sterimol/B2: 3.85861  Sterimol/B3: 4.90316
  Sterimol/B4: 6.33057  Sterimol/L: 18.2483 
 
 Surface and Volume Properties
  Accessible surface: 623.854  Positive charged surface: 419.75  Negative charged surface: 204.104  Volume: 350.875
  Hydrophobic surface: 524.085  Hydrophilic surface: 99.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.