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COMGENEX-ZINC06836828

 MMsINC code: MMs01215323
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O4/c1-27-12-6-11-24-23(26)14-18(16-9-10-21(28-2)22(13-16)29-3)19-15-25-20-8-5-4-7-17(19)20/h4-5,7-10,13,15,18,25H,6,11-12,14H2,1-3H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.85193  SlogP: 3.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137416  Sterimol/B1: 3.23062  Sterimol/B2: 4.68043  Sterimol/B3: 5.52969
  Sterimol/B4: 9.54078  Sterimol/L: 19.7876 
 
 Surface and Volume Properties
  Accessible surface: 719.71  Positive charged surface: 560.705  Negative charged surface: 156.532  Volume: 393.75
  Hydrophobic surface: 623.147  Hydrophilic surface: 96.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.