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COMGENEX-ZINC06733724

 MMsINC code: MMs01196536
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O4/c1-27-13-7-12-24-22(26)14-18(17-9-6-11-21(28-2)23(17)29-3)19-15-25-20-10-5-4-8-16(19)20/h4-6,8-11,15,18,25H,7,12-14H2,1-3H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.652 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: 0.114612  Sterimol/B1: 3.76201  Sterimol/B2: 4.50224  Sterimol/B3: 5.036
  Sterimol/B4: 8.97881  Sterimol/L: 19.6847 
 
 Surface and Volume Properties
  Accessible surface: 708.282  Positive charged surface: 543.59  Negative charged surface: 163.113  Volume: 393.875
  Hydrophobic surface: 617.086  Hydrophilic surface: 91.196
 
 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.