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CHEMDIV-ZINC04695728

 MMsINC code: MMs00942704
Type: Neutral
Formula: C25H24N2O4
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cc(ccc1)C(=O)NCC(C)C
InChI:   InChI=1/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.62753  SlogP: 4.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846834  Sterimol/B1: 4.29678  Sterimol/B2: 4.61795  Sterimol/B3: 6.05084
  Sterimol/B4: 6.10118  Sterimol/L: 18.8961 
 
 Surface and Volume Properties
  Accessible surface: 706.74  Positive charged surface: 429.908  Negative charged surface: 275.697  Volume: 403.25
  Hydrophobic surface: 544.58  Hydrophilic surface: 162.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00942705
CHEMDIV-ZINC04695728