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COMGENEX-ZINC04211890

 MMsINC code: MMs01130709
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)CCCCC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C26H35N3O2/c1-4-5-6-11-25(30)28-22-12-13-24(23(16-22)26(31)27-17-19(2)3)29-15-14-20-9-7-8-10-21(20)18-29/h7-10,12-13,16,19H,4-6,11,14-15,17-18H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.09782  SlogP: 5.42027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613303  Sterimol/B1: 3.90843  Sterimol/B2: 4.57409  Sterimol/B3: 4.71659
  Sterimol/B4: 8.73466  Sterimol/L: 21.8714 
 
 Surface and Volume Properties
  Accessible surface: 792.23  Positive charged surface: 567.917  Negative charged surface: 224.313  Volume: 442.25
  Hydrophobic surface: 654.829  Hydrophilic surface: 137.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.