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COMGENEX-ZINC04589588

 MMsINC code: MMs01150153
Type: Neutral
Formula: C28H36N2O2
SMILES:   O(CCN(C(=O)c1ccc(cc1)CCCCC)Cc1n(ccc1)Cc1cc(ccc1)C)C
InChI:   InChI=1/C28H36N2O2/c1-4-5-6-10-24-13-15-26(16-14-24)28(31)30(18-19-32-3)22-27-12-8-17-29(27)21-25-11-7-9-23(2)20-25/h7-9,11-17,20H,4-6,10,18-19,21-22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -6.60233  SlogP: 6.39909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856378  Sterimol/B1: 4.56062  Sterimol/B2: 5.16728  Sterimol/B3: 5.68914
  Sterimol/B4: 6.29713  Sterimol/L: 22.2931 
 
 Surface and Volume Properties
  Accessible surface: 798.837  Positive charged surface: 546.269  Negative charged surface: 252.568  Volume: 463
  Hydrophobic surface: 717.946  Hydrophilic surface: 80.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.