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ENAMINE-ZINC06567060

 MMsINC code: MMs01676033
Type: Neutral
Formula: C23H32N4O4
SMILES:   O(CC)c1cc(ccc1OCC(C)C)-c1nc2N(CCCC)C(=O)NC(=O)c2n1CC
InChI:   InChI=1/C23H32N4O4/c1-6-9-12-27-21-19(22(28)25-23(27)29)26(7-2)20(24-21)16-10-11-17(31-14-15(4)5)18(13-16)30-8-3/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -6.01011  SlogP: 4.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681276  Sterimol/B1: 2.0762  Sterimol/B2: 3.88084  Sterimol/B3: 5.98704
  Sterimol/B4: 9.44156  Sterimol/L: 18.4251 
 
 Surface and Volume Properties
  Accessible surface: 765.987  Positive charged surface: 552.928  Negative charged surface: 213.059  Volume: 423.5
  Hydrophobic surface: 532.888  Hydrophilic surface: 233.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.