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CHEMDIV-ZINC04100197

 MMsINC code: MMs00925913
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)Cn2cccc2C(=O)c2ccccc2C)CC1
InChI:   InChI=1/C22H27N3O4/c1-3-29-22(28)24-13-10-17(11-14-24)23-20(26)15-25-12-6-9-19(25)21(27)18-8-5-4-7-16(18)2/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.61732  SlogP: 3.03102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512181  Sterimol/B1: 2.5708  Sterimol/B2: 3.78499  Sterimol/B3: 3.84802
  Sterimol/B4: 9.06045  Sterimol/L: 18.0719 
 
 Surface and Volume Properties
  Accessible surface: 701.379  Positive charged surface: 481.298  Negative charged surface: 220.08  Volume: 390.125
  Hydrophobic surface: 575.246  Hydrophilic surface: 126.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.