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COMGENEX-ZINC06695546

 MMsINC code: MMs01187189
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C26H37N3O2/c1-8-23(20-12-10-9-11-13-20)26(31)29(19(4)5)17-21-16-22(27-25(30)18(2)3)14-15-24(21)28(6)7/h9-16,18-19,23H,8,17H2,1-7H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.1662  SlogP: 5.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226315  Sterimol/B1: 2.27098  Sterimol/B2: 3.90005  Sterimol/B3: 6.69368
  Sterimol/B4: 9.74741  Sterimol/L: 14.9389 
 
 Surface and Volume Properties
  Accessible surface: 689.484  Positive charged surface: 493.867  Negative charged surface: 195.617  Volume: 452
  Hydrophobic surface: 558.787  Hydrophilic surface: 130.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.