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CHEMBRIDGE-ZINC01049046

 MMsINC code: MMs00652569
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(NC(=O)C(CC)CC)ccc1
InChI:   InChI=1/C23H30N2O2/c1-4-19(5-2)22(26)25-21-13-9-12-20(16-21)23(27)24-17(3)14-15-18-10-7-6-8-11-18/h6-13,16-17,19H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.53279  SlogP: 4.81237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535621  Sterimol/B1: 3.81016  Sterimol/B2: 4.51762  Sterimol/B3: 4.64953
  Sterimol/B4: 5.67882  Sterimol/L: 21.1762 
 
 Surface and Volume Properties
  Accessible surface: 704.741  Positive charged surface: 441.935  Negative charged surface: 262.806  Volume: 387.375
  Hydrophobic surface: 582.843  Hydrophilic surface: 121.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.