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IBS-ZINC06660006

 MMsINC code: MMs01960332
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C)c1cc(NC(=O)CCCCCN2C(=O)c3c(NC2=O)cccc3)cc(OC)c1
InChI:   InChI=1/C22H25N3O5/c1-29-16-12-15(13-17(14-16)30-2)23-20(26)10-4-3-7-11-25-21(27)18-8-5-6-9-19(18)24-22(25)28/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.41633  SlogP: 3.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393379  Sterimol/B1: 2.50274  Sterimol/B2: 3.80188  Sterimol/B3: 5.13743
  Sterimol/B4: 7.37263  Sterimol/L: 22.9347 
 
 Surface and Volume Properties
  Accessible surface: 721.022  Positive charged surface: 512.876  Negative charged surface: 208.147  Volume: 384.625
  Hydrophobic surface: 562.669  Hydrophilic surface: 158.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.