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CHEMDIV-ZINC05055402

 MMsINC code: MMs00984406
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C23H26N2O3/c1-3-27-19-12-13-22(28-4-2)20(17-19)24-23(26)21(25-14-8-9-15-25)16-18-10-6-5-7-11-18/h5-15,17,21H,3-4,16H2,1-2H3,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.30309  SlogP: 4.80347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595894  Sterimol/B1: 2.03736  Sterimol/B2: 3.8403  Sterimol/B3: 4.18062
  Sterimol/B4: 11.2799  Sterimol/L: 17.9717 
 
 Surface and Volume Properties
  Accessible surface: 684.185  Positive charged surface: 455.787  Negative charged surface: 228.398  Volume: 386.75
  Hydrophobic surface: 591.754  Hydrophilic surface: 92.431
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.