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COMGENEX-ZINC06705109

 MMsINC code: MMs01189161
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H30N2O4/c1-5-26-16-22(20-8-6-7-9-23(20)26)21(15-24(27)25-10-11-28-2)17-12-18(29-3)14-19(13-17)30-4/h6-9,12-14,16,21H,5,10-11,15H2,1-4H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -3.87138  SlogP: 4.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227902  Sterimol/B1: 2.60644  Sterimol/B2: 3.29606  Sterimol/B3: 7.77362
  Sterimol/B4: 10.0777  Sterimol/L: 16.8763 
 
 Surface and Volume Properties
  Accessible surface: 744.168  Positive charged surface: 581.804  Negative charged surface: 159.74  Volume: 415.5
  Hydrophobic surface: 659.749  Hydrophilic surface: 84.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.