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COMGENEX-ZINC04457307

 MMsINC code: MMs01140073
Type: Neutral
Formula: C27H33N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1ccc(cc1)CCCCCC)-c1cc(ccc1)C
InChI:   InChI=1/C27H33N3O2/c1-3-4-5-6-11-21-14-16-22(17-15-21)27(31)30-18-8-7-13-24(30)26-28-25(29-32-26)23-12-9-10-20(2)19-23/h9-10,12,14-17,19,24H,3-8,11,13,18H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -9.26986  SlogP: 6.63069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473864  Sterimol/B1: 3.51519  Sterimol/B2: 3.79479  Sterimol/B3: 4.83763
  Sterimol/B4: 10.4083  Sterimol/L: 21.5799 
 
 Surface and Volume Properties
  Accessible surface: 791.777  Positive charged surface: 533.678  Negative charged surface: 258.099  Volume: 442.875
  Hydrophobic surface: 716.015  Hydrophilic surface: 75.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.