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COMGENEX-ZINC06711716

 MMsINC code: MMs01191537
Type: Neutral
Formula: C26H34N2O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)Cc1ccc(cc1)C(C)(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C26H34N2O2/c1-7-18(3)27-25(29)23-16-21-22(10-9-11-24(21)30-8-2)28(23)17-19-12-14-20(15-13-19)26(4,5)6/h9-16,18H,7-8,17H2,1-6H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -6.8891  SlogP: 6.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133484  Sterimol/B1: 2.76075  Sterimol/B2: 4.13059  Sterimol/B3: 4.95075
  Sterimol/B4: 11.0705  Sterimol/L: 16.8539 
 
 Surface and Volume Properties
  Accessible surface: 735.848  Positive charged surface: 485.822  Negative charged surface: 244.879  Volume: 433.875
  Hydrophobic surface: 577.059  Hydrophilic surface: 158.789
 
 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.