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PUBCHEM-ZINC06481191

 MMsINC code: MMs03757581
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC1C(O)C(N(C)C(=O)N(C)C1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-22-17(13-15-9-5-3-6-10-15)19(24)20(25)18(23(2)21(22)26)14-16-11-7-4-8-12-16/h3-12,17-20,24-25H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.79485  SlogP: 1.92794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25556  Sterimol/B1: 2.73908  Sterimol/B2: 3.70498  Sterimol/B3: 5.21474
  Sterimol/B4: 9.26381  Sterimol/L: 12.6124 
 
 Surface and Volume Properties
  Accessible surface: 578.215  Positive charged surface: 393.519  Negative charged surface: 184.696  Volume: 351.75
  Hydrophobic surface: 488.998  Hydrophilic surface: 89.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.