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COMGENEX-ZINC06712852

 MMsINC code: MMs01192123
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(CC)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H30N2O3/c1-6-16(2)25-24(27)14-19(17-11-12-22(28-4)23(13-17)29-5)20-15-26(3)21-10-8-7-9-18(20)21/h7-13,15-16,19H,6,14H2,1-5H3,(H,25,27)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.25772  SlogP: 4.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267719  Sterimol/B1: 2.37577  Sterimol/B2: 4.92527  Sterimol/B3: 5.03547
  Sterimol/B4: 10.8271  Sterimol/L: 16.4495 
 
 Surface and Volume Properties
  Accessible surface: 715.852  Positive charged surface: 537.225  Negative charged surface: 176.693  Volume: 408
  Hydrophobic surface: 628.249  Hydrophilic surface: 87.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.