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COMGENEX-ZINC04157649

 MMsINC code: MMs01129751
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccc(cc1)C(C)(C
)C
InChI:   InChI=1/C25H27N3O3/c1-25(2,3)18-9-5-17(6-10-18)24(30)28-14-13-21-20(15-28)23(29)27-22(26-21)16-7-11-19(31-4)12-8-16/h5-12H,13-15H2,1-4H3,(H,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.67809  SlogP: 3.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473688  Sterimol/B1: 3.13575  Sterimol/B2: 3.85985  Sterimol/B3: 4.35225
  Sterimol/B4: 7.22561  Sterimol/L: 21.0134 
 
 Surface and Volume Properties
  Accessible surface: 707.949  Positive charged surface: 467.543  Negative charged surface: 240.406  Volume: 408.5
  Hydrophobic surface: 541.458  Hydrophilic surface: 166.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.