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COMGENEX-ZINC04879940

 MMsINC code: MMs01165750
Type: Neutral
Formula: C27H40N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CCC(C)C)CC#C
InChI:   InChI=1/C27H40N2O2/c1-7-17-31-21-26(30)20-28(16-14-22(2)3)19-25-9-8-15-29(25)18-23-10-12-24(13-11-23)27(4,5)6/h1,8-13,15,22,26,30H,14,16-21H2,2-6H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -5.95213  SlogP: 5.22551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267706  Sterimol/B1: 2.50166  Sterimol/B2: 3.34915  Sterimol/B3: 8.00295
  Sterimol/B4: 9.07136  Sterimol/L: 18.5618 
 
 Surface and Volume Properties
  Accessible surface: 752.077  Positive charged surface: 470.736  Negative charged surface: 281.341  Volume: 466.75
  Hydrophobic surface: 565.184  Hydrophilic surface: 186.893
 
 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


MMs01165751
COMGENEX-ZINC04879940