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IBS-ZINC04733054

 MMsINC code: MMs01890712
Type: Neutral
Formula: C27H25NO
SMILES:   O1C23N(c4c1cccc4)C(=CC(C2CCCC3)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H25NO/c1-3-11-20(12-4-1)22-19-25(21-13-5-2-6-14-21)28-24-16-7-8-17-26(24)29-27(28)18-10-9-15-23(22)27/h1-8,11-14,16-17,19,22-23H,9-10,15,18H2/t22-,23-,27-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.503 g/mol  logS: -7.10521  SlogP: 6.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209886  Sterimol/B1: 3.65209  Sterimol/B2: 4.63982  Sterimol/B3: 4.67527
  Sterimol/B4: 7.48897  Sterimol/L: 14.7887 
 
 Surface and Volume Properties
  Accessible surface: 625.923  Positive charged surface: 383.666  Negative charged surface: 242.257  Volume: 388.25
  Hydrophobic surface: 617.627  Hydrophilic surface: 8.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.