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ASINEX-ZINC04984867

 MMsINC code: MMs00422345
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(CC)c1cc(NC(=O)CN2c3c(cccc3)C(=O)N3C(CCC3)C2=O)ccc1
InChI:   InChI=1/C22H23N3O4/c1-2-29-16-8-5-7-15(13-16)23-20(26)14-25-18-10-4-3-9-17(18)21(27)24-12-6-11-19(24)22(25)28/h3-5,7-10,13,19H,2,6,11-12,14H2,1H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.59636  SlogP: 2.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458565  Sterimol/B1: 3.4436  Sterimol/B2: 3.82862  Sterimol/B3: 5.20818
  Sterimol/B4: 5.92911  Sterimol/L: 19.4951 
 
 Surface and Volume Properties
  Accessible surface: 659.5  Positive charged surface: 433.899  Negative charged surface: 225.601  Volume: 371
  Hydrophobic surface: 538.952  Hydrophilic surface: 120.548
 
 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.