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COMGENEX-ZINC04376598

 MMsINC code: MMs01134203
Type: Neutral
Formula: C24H34N4O3
SMILES:   o1nc(nc1-c1ccccc1)CC(=O)N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C
InChI:   InChI=1/C24H34N4O3/c1-17(15-24(3,4)5)13-22(30)28-12-11-27(16-18(28)2)21(29)14-20-25-23(31-26-20)19-9-7-6-8-10-19/h6-10,17-18H,11-16H2,1-5H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -7.12842  SlogP: 3.80077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460851  Sterimol/B1: 2.33818  Sterimol/B2: 3.21138  Sterimol/B3: 5.48838
  Sterimol/B4: 7.54047  Sterimol/L: 23.3123 
 
 Surface and Volume Properties
  Accessible surface: 745.971  Positive charged surface: 495.423  Negative charged surface: 250.547  Volume: 426.875
  Hydrophobic surface: 572.41  Hydrophilic surface: 173.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.