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COMGENEX-ZINC04732279

 MMsINC code: MMs01155848
Type: Neutral
Formula: C22H31N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CC(C)(C)C)cc1
InChI:   InChI=1/C22H31N3O4/c1-13(2)29-20(27)18-14(3)25(7)21(28)24-19(18)15-8-10-16(11-9-15)23-17(26)12-22(4,5)6/h8-11,13,19H,12H2,1-7H3,(H,23,26)(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -5.02287  SlogP: 4.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712161  Sterimol/B1: 2.52474  Sterimol/B2: 4.675  Sterimol/B3: 5.75848
  Sterimol/B4: 6.16785  Sterimol/L: 18.1191 
 
 Surface and Volume Properties
  Accessible surface: 680.918  Positive charged surface: 475.069  Negative charged surface: 205.849  Volume: 397
  Hydrophobic surface: 478.841  Hydrophilic surface: 202.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.