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COMGENEX-ZINC06740112

 MMsINC code: MMs01198957
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O3/c1-5-15(2)25-23(26)13-18(16-10-11-21(27-3)22(12-16)28-4)19-14-24-20-9-7-6-8-17(19)20/h6-12,14-15,18,24H,5,13H2,1-4H3,(H,25,26)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.36371  SlogP: 4.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24257  Sterimol/B1: 2.80697  Sterimol/B2: 3.11218  Sterimol/B3: 7.04792
  Sterimol/B4: 9.57888  Sterimol/L: 16.4161 
 
 Surface and Volume Properties
  Accessible surface: 689.499  Positive charged surface: 501.482  Negative charged surface: 185.882  Volume: 386.125
  Hydrophobic surface: 573.337  Hydrophilic surface: 116.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.