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COMGENEX-ZINC00746545

 MMsINC code: MMs01127120
Type: Tautomer
Formula: C26H27N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2ccccc2)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C26H27N3O2/c1-18(2)27-26(31)23-16-22(28-25(30)20-9-4-3-5-10-20)12-13-24(23)29-15-14-19-8-6-7-11-21(19)17-29/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.0346  SlogP: 4.90617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642668  Sterimol/B1: 2.38584  Sterimol/B2: 3.14272  Sterimol/B3: 5.1904
  Sterimol/B4: 9.83024  Sterimol/L: 20.4686 
 
 Surface and Volume Properties
  Accessible surface: 730.648  Positive charged surface: 454.008  Negative charged surface: 276.64  Volume: 414.875
  Hydrophobic surface: 623.682  Hydrophilic surface: 106.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01127119
COMGENEX-ZINC00746545