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COMGENEX-ZINC04407484

 MMsINC code: MMs01136773
Type: Neutral
Formula: C26H26N2O
SMILES:   O=C(N(C\C=C\c1ccccc1)C1CCCc2c1cccc2)Nc1ccccc1
InChI:   InChI=1/C26H26N2O/c29-26(27-23-16-5-2-6-17-23)28(20-10-13-21-11-3-1-4-12-21)25-19-9-15-22-14-7-8-18-24(22)25/h1-8,10-14,16-18,25H,9,15,19-20H2,(H,27,29)/b13-10+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -6.26468  SlogP: 6.40697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220946  Sterimol/B1: 4.02759  Sterimol/B2: 5.17909  Sterimol/B3: 6.96818
  Sterimol/B4: 8.25523  Sterimol/L: 14.4955 
 
 Surface and Volume Properties
  Accessible surface: 686.384  Positive charged surface: 402.601  Negative charged surface: 283.783  Volume: 394.5
  Hydrophobic surface: 656.746  Hydrophilic surface: 29.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.