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CHEMDIV-ZINC06170743

 MMsINC code: MMs00998069
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O4/c1-28-19-8-7-15(13-20(19)29-2)9-11-23-21(26)22(27)24-12-10-16-14-25-18-6-4-3-5-17(16)18/h3-8,13-14,25H,9-12H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.98508  SlogP: 2.20264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195748  Sterimol/B1: 2.42757  Sterimol/B2: 2.93742  Sterimol/B3: 4.29587
  Sterimol/B4: 7.38065  Sterimol/L: 23.3345 
 
 Surface and Volume Properties
  Accessible surface: 735.57  Positive charged surface: 509.387  Negative charged surface: 220.766  Volume: 387.25
  Hydrophobic surface: 566.078  Hydrophilic surface: 169.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.