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ENAMINE-ZINC06567021

 MMsINC code: MMs01675985
Type: Neutral
Formula: C23H32N4O4
SMILES:   O(CC)c1cc(ccc1OCCC)-c1nc2N(CCC)C(=O)NC(=O)c2n1CCCC
InChI:   InChI=1/C23H32N4O4/c1-5-9-13-26-19-21(27(12-6-2)23(29)25-22(19)28)24-20(26)16-10-11-17(31-14-7-3)18(15-16)30-8-4/h10-11,15H,5-9,12-14H2,1-4H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -6.01011  SlogP: 4.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317342  Sterimol/B1: 2.25417  Sterimol/B2: 2.29067  Sterimol/B3: 4.09307
  Sterimol/B4: 13.4288  Sterimol/L: 18.5973 
 
 Surface and Volume Properties
  Accessible surface: 772.343  Positive charged surface: 556.031  Negative charged surface: 216.312  Volume: 422.875
  Hydrophobic surface: 548.555  Hydrophilic surface: 223.788
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.