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CHEMDIV-ZINC06948917

 MMsINC code: MMs01067978
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc(n(CCCC(=O)Nc2ccccc2C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H28N2O3/c1-4-30-25(29)21-17-23(20-12-6-5-7-13-20)27(19(21)3)16-10-15-24(28)26-22-14-9-8-11-18(22)2/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.38021  SlogP: 5.63394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842373  Sterimol/B1: 2.93271  Sterimol/B2: 3.78882  Sterimol/B3: 5.64697
  Sterimol/B4: 9.35523  Sterimol/L: 20.4588 
 
 Surface and Volume Properties
  Accessible surface: 741.817  Positive charged surface: 459.261  Negative charged surface: 282.556  Volume: 412.75
  Hydrophobic surface: 642.019  Hydrophilic surface: 99.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.