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COMGENEX-ZINC04752120

 MMsINC code: MMs01156959
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(C(=O)CCC)CC(O)CN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C1CC1
InChI:   InChI=1/C26H38N2O3/c1-5-7-25(30)31-19-24(29)18-28(22-13-14-22)17-23-8-6-15-27(23)16-20-9-11-21(12-10-20)26(2,3)4/h6,8-12,15,22,24,29H,5,7,13-14,16-19H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -5.01632  SlogP: 5.0353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456201  Sterimol/B1: 4.09679  Sterimol/B2: 4.32631  Sterimol/B3: 4.42829
  Sterimol/B4: 8.38449  Sterimol/L: 21.8697 
 
 Surface and Volume Properties
  Accessible surface: 774.651  Positive charged surface: 533.75  Negative charged surface: 240.901  Volume: 454.875
  Hydrophobic surface: 573.578  Hydrophilic surface: 201.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01156960
COMGENEX-ZINC04752120