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COMGENEX-ZINC04906596

 MMsINC code: MMs01166886
Type: Neutral
Formula: C26H31N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCCCC)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O2/c1-3-4-5-6-8-20-12-16-22(17-13-20)26(30)29-18-7-9-23(29)25-27-24(28-31-25)21-14-10-19(2)11-15-21/h10-17,23H,3-9,18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -9.06809  SlogP: 6.24059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029017  Sterimol/B1: 2.30126  Sterimol/B2: 3.80295  Sterimol/B3: 4.97864
  Sterimol/B4: 8.21335  Sterimol/L: 25.0126 
 
 Surface and Volume Properties
  Accessible surface: 785.57  Positive charged surface: 519.348  Negative charged surface: 266.222  Volume: 427.625
  Hydrophobic surface: 697.082  Hydrophilic surface: 88.488
 
 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.