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COMGENEX-ZINC04733992

 MMsINC code: MMs01156216
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C(=O)CCCCC)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C23H26N2O2/c1-4-5-7-12-23(26)27-22-16-20(19-10-8-6-9-11-19)24-25(22)21-14-13-17(2)15-18(21)3/h6,8-11,13-16H,4-5,7,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -6.98057  SlogP: 5.64184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420331  Sterimol/B1: 3.6642  Sterimol/B2: 3.67777  Sterimol/B3: 7.68444
  Sterimol/B4: 8.47549  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 692.798  Positive charged surface: 433.705  Negative charged surface: 259.092  Volume: 376.875
  Hydrophobic surface: 631.608  Hydrophilic surface: 61.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.