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COMGENEX-ZINC04367065

 MMsINC code: MMs01132681
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1cc(ccc1)-c1n(c(C)c(c1)C(=O)NCCc1ncccc1)-c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-19-24(26(30)28-16-14-21-10-6-7-15-27-21)18-25(20-9-8-13-23(17-20)31-2)29(19)22-11-4-3-5-12-22/h3-13,15,17-18H,14,16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.1752  SlogP: 4.82879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307371  Sterimol/B1: 2.16087  Sterimol/B2: 3.34808  Sterimol/B3: 3.53246
  Sterimol/B4: 11.4724  Sterimol/L: 19.5347 
 
 Surface and Volume Properties
  Accessible surface: 726.502  Positive charged surface: 476.106  Negative charged surface: 250.396  Volume: 412
  Hydrophobic surface: 664.02  Hydrophilic surface: 62.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.