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CHEMDIV-ZINC06817818

 MMsINC code: MMs01041351
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(C)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O3/c1-22(2,3)16-9-5-15(6-10-16)20(27)25-21-23-18(13-19(26)24-21)14-7-11-17(28-4)12-8-14/h5-12,18H,13H2,1-4H3,(H2,23,24,25,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -6.11024  SlogP: 3.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387825  Sterimol/B1: 2.46016  Sterimol/B2: 4.53185  Sterimol/B3: 4.5529
  Sterimol/B4: 8.50551  Sterimol/L: 17.9224 
 
 Surface and Volume Properties
  Accessible surface: 667.658  Positive charged surface: 437.55  Negative charged surface: 230.108  Volume: 371.375
  Hydrophobic surface: 481.346  Hydrophilic surface: 186.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.