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ASINEX-ZINC01327622

 MMsINC code: MMs00235869
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(CC)c1cc2C=C(CN(CCO)C(=O)Nc3ccc(OC)cc3)C(=O)Nc2cc1
InChI:   InChI=1/C22H25N3O5/c1-3-30-19-8-9-20-15(13-19)12-16(21(27)24-20)14-25(10-11-26)22(28)23-17-4-6-18(29-2)7-5-17/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.18187  SlogP: 2.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625906  Sterimol/B1: 3.5215  Sterimol/B2: 3.69385  Sterimol/B3: 4.37758
  Sterimol/B4: 10.0141  Sterimol/L: 17.5081 
 
 Surface and Volume Properties
  Accessible surface: 703.34  Positive charged surface: 503.658  Negative charged surface: 199.682  Volume: 386.875
  Hydrophobic surface: 543.36  Hydrophilic surface: 159.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.