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PUBCHEM-ZINC05884041

 MMsINC code: MMs03427821
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC(C(NC(=O)C)Cc1ccccc1)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-15(24)22-19(13-17-9-5-3-6-10-17)21(26)20(23-16(2)25)14-18-11-7-4-8-12-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,22,24)(H,23,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.4066  SlogP: 1.84204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142426  Sterimol/B1: 2.48929  Sterimol/B2: 2.79749  Sterimol/B3: 5.63085
  Sterimol/B4: 8.26583  Sterimol/L: 16.6565 
 
 Surface and Volume Properties
  Accessible surface: 613.267  Positive charged surface: 361.703  Negative charged surface: 251.565  Volume: 360.875
  Hydrophobic surface: 537.497  Hydrophilic surface: 75.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.