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COMGENEX-ZINC06724316

 MMsINC code: MMs01194953
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H30N2O3/c1-16(2)14-25-24(27)13-19(17-10-11-22(28-4)23(12-17)29-5)20-15-26(3)21-9-7-6-8-18(20)21/h6-12,15-16,19H,13-14H2,1-5H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.13228  SlogP: 4.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245953  Sterimol/B1: 2.83242  Sterimol/B2: 4.81311  Sterimol/B3: 5.82035
  Sterimol/B4: 9.35573  Sterimol/L: 17.448 
 
 Surface and Volume Properties
  Accessible surface: 729.642  Positive charged surface: 547.752  Negative charged surface: 178.921  Volume: 406.75
  Hydrophobic surface: 640.186  Hydrophilic surface: 89.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.