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CHEMBRIDGE-ZINC04933601

 MMsINC code: MMs00811846
Type: Neutral
Formula: C24H27NO3
SMILES:   o1cccc1CNC(=O)CC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C24H27NO3/c1-17(2)28-21-12-10-20(11-13-21)23(19-8-6-18(3)7-9-19)15-24(26)25-16-22-5-4-14-27-22/h4-14,17,23H,15-16H2,1-3H3,(H,25,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -5.81505  SlogP: 5.48002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746321  Sterimol/B1: 2.04376  Sterimol/B2: 3.64499  Sterimol/B3: 4.42512
  Sterimol/B4: 11.6853  Sterimol/L: 19.2626 
 
 Surface and Volume Properties
  Accessible surface: 701.997  Positive charged surface: 437.636  Negative charged surface: 264.361  Volume: 389.375
  Hydrophobic surface: 601.598  Hydrophilic surface: 100.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.