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COMGENEX-ZINC06722432

 MMsINC code: MMs01193081
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)CC1CC1)C(CC)c1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-5-23(20-10-8-7-9-11-20)26(31)29(17-19-12-13-19)18-21-16-22(27-25(30)6-2)14-15-24(21)28(3)4/h7-11,14-16,19,23H,5-6,12-13,17-18H2,1-4H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -4.93872  SlogP: 5.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241564  Sterimol/B1: 2.08388  Sterimol/B2: 2.68793  Sterimol/B3: 8.22734
  Sterimol/B4: 9.30924  Sterimol/L: 17.0407 
 
 Surface and Volume Properties
  Accessible surface: 720.069  Positive charged surface: 509.445  Negative charged surface: 210.624  Volume: 446
  Hydrophobic surface: 585.271  Hydrophilic surface: 134.798
 
 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.