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ASINEX-ZINC04984852

 MMsINC code: MMs00422335
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.918 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: 0.117558  Sterimol/B1: 3.76775  Sterimol/B2: 4.96919  Sterimol/B3: 5.53397
  Sterimol/B4: 6.54919  Sterimol/L: 16.9341 
 
 Surface and Volume Properties
  Accessible surface: 625.355  Positive charged surface: 421.165  Negative charged surface: 204.191  Volume: 351.125
  Hydrophobic surface: 523.671  Hydrophilic surface: 101.684
 
 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.