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COMGENEX-ZINC04157095

 MMsINC code: MMs01129662
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCc1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C26H27N3O2/c1-19-8-7-15-29-24(18-28-26(19)29)23(21-11-6-12-22(16-21)31-2)17-25(30)27-14-13-20-9-4-3-5-10-20/h3-12,15-16,18,23H,13-14,17H2,1-2H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.39732  SlogP: 4.66017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08384  Sterimol/B1: 2.48254  Sterimol/B2: 3.92037  Sterimol/B3: 5.40672
  Sterimol/B4: 10.1414  Sterimol/L: 20.4816 
 
 Surface and Volume Properties
  Accessible surface: 741.697  Positive charged surface: 489.609  Negative charged surface: 252.088  Volume: 419.875
  Hydrophobic surface: 681.487  Hydrophilic surface: 60.21
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.