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ASINEX-ZINC05022346

 MMsINC code: MMs00438105
Type: Neutral
Formula: C21H24N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c(n(c1)CC(=O)NCCCOC)cccc2
InChI:   InChI=1/C21H24N4O5/c1-23-19(27)16(20(28)24(2)21(23)29)11-14-12-25(17-8-5-4-7-15(14)17)13-18(26)22-9-6-10-30-3/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.30001  SlogP: 1.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701988  Sterimol/B1: 2.55277  Sterimol/B2: 2.67858  Sterimol/B3: 6.20793
  Sterimol/B4: 9.51183  Sterimol/L: 20.9172 
 
 Surface and Volume Properties
  Accessible surface: 708.152  Positive charged surface: 532.895  Negative charged surface: 171.264  Volume: 384.125
  Hydrophobic surface: 566.969  Hydrophilic surface: 141.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.