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COMGENEX-ZINC04911739

 MMsINC code: MMs01167448
Type: Neutral
Formula: C24H32N2O4
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(C)=C(C(OCC)=O)C(C1)c1cc(ccc1)C
InChI:   InChI=1/C24H32N2O4/c1-4-30-24(29)23-17(3)26(15-21(27)25-19-11-6-5-7-12-19)22(28)14-20(23)18-10-8-9-16(2)13-18/h8-10,13,19-20H,4-7,11-12,14-15H2,1-3H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.83314  SlogP: 3.59692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738477  Sterimol/B1: 2.41075  Sterimol/B2: 3.61844  Sterimol/B3: 5.01139
  Sterimol/B4: 9.15249  Sterimol/L: 19.0187 
 
 Surface and Volume Properties
  Accessible surface: 723.385  Positive charged surface: 493.208  Negative charged surface: 230.177  Volume: 411.25
  Hydrophobic surface: 612.451  Hydrophilic surface: 110.934
 
 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.