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COMGENEX-ZINC04420091

MMsINC code: MMs01137857

Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CCCCCC)ccc1N1CCCC1
InChI:   InChI=1/C24H32N4O2/c1-2-3-4-5-10-23(29)27-20-11-12-22(28-14-6-7-15-28)21(16-20)24(30)26-18-19-9-8-13-25-17-19/h8-9,11-13,16-17H,2-7,10,14-15,18H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.99266  SlogP: 4.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438947  Sterimol/B1: 2.92689  Sterimol/B2: 4.48376  Sterimol/B3: 4.8291
  Sterimol/B4: 8.36067  Sterimol/L: 20.4 
 
 Surface and Volume Properties
  Accessible surface: 771.917  Positive charged surface: 595.42  Negative charged surface: 176.497  Volume: 419.875
  Hydrophobic surface: 643.446  Hydrophilic surface: 128.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.