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COMGENEX-ZINC05074519

 MMsINC code: MMs01173236
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCc2c(C1)cccc2)-c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-31-23-13-11-20(12-14-23)24-17-25(29(27-24)22-9-3-2-4-10-22)26(30)28-16-15-19-7-5-6-8-21(19)18-28/h2-14,17H,15-16,18H2,1H3

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Potential Energy
Epot(MMFF94)=143.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.12918  SlogP: 5.01277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664469  Sterimol/B1: 3.6256  Sterimol/B2: 3.89007  Sterimol/B3: 5.60969
  Sterimol/B4: 9.6544  Sterimol/L: 16.5506 
 
 Surface and Volume Properties
  Accessible surface: 686.104  Positive charged surface: 418.4  Negative charged surface: 267.704  Volume: 399.5
  Hydrophobic surface: 637.847  Hydrophilic surface: 48.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.