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COMGENEX-ZINC06724835

 MMsINC code: MMs01195428
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCc1ccncc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H27N3O2/c1-3-19-7-6-9-21-23(17-29-26(19)21)22(20-8-4-5-10-24(20)31-2)15-25(30)28-16-18-11-13-27-14-12-18/h4-14,17,22,29H,3,15-16H2,1-2H3,(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.64259  SlogP: 5.23867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14556  Sterimol/B1: 3.99717  Sterimol/B2: 4.05824  Sterimol/B3: 6.18742
  Sterimol/B4: 7.64879  Sterimol/L: 18.7398 
 
 Surface and Volume Properties
  Accessible surface: 733.087  Positive charged surface: 509.429  Negative charged surface: 218.252  Volume: 415.375
  Hydrophobic surface: 630.441  Hydrophilic surface: 102.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.