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CHEMBRIDGE-ZINC00997488

 MMsINC code: MMs00651208
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C25H28N2O3/c1-5-30-18-12-10-17(11-13-18)24-23-20(14-25(3,4)15-22(23)29)26-19-8-6-7-9-21(19)27(24)16(2)28/h6-13,24,26H,5,14-15H2,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.63633  SlogP: 5.3437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.312845  Sterimol/B1: 3.8527  Sterimol/B2: 5.01905  Sterimol/B3: 5.45417
  Sterimol/B4: 8.76934  Sterimol/L: 14.8387 
 
 Surface and Volume Properties
  Accessible surface: 644.976  Positive charged surface: 431.366  Negative charged surface: 213.611  Volume: 398.125
  Hydrophobic surface: 508.21  Hydrophilic surface: 136.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.