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ASINEX-ZINC01343576

 MMsINC code: MMs00240990
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2cc(ccc2)C)ccc1
InChI:   InChI=1/C21H23N3O3/c1-14-6-3-8-17(12-14)22-20(26)19-10-5-11-24(19)21(27)23-18-9-4-7-16(13-18)15(2)25/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3,(H,22,26)(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.6572  SlogP: 3.83262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993733  Sterimol/B1: 2.80284  Sterimol/B2: 3.15854  Sterimol/B3: 5.44641
  Sterimol/B4: 10.4457  Sterimol/L: 15.2535 
 
 Surface and Volume Properties
  Accessible surface: 659.259  Positive charged surface: 416.936  Negative charged surface: 242.323  Volume: 354.5
  Hydrophobic surface: 566.44  Hydrophilic surface: 92.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.