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ENAMINE-ZINC06586541

 MMsINC code: MMs01678555
Type: Neutral
Formula: C28H26N2O2
SMILES:   O1C(CN(CC1C)C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C28H26N2O2/c1-19-17-30(18-20(2)32-19)28(31)25-16-27(29-26-11-7-6-10-24(25)26)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-16,19-20H,17-18H2,1-2H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -7.78102  SlogP: 5.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534517  Sterimol/B1: 2.33385  Sterimol/B2: 3.61559  Sterimol/B3: 4.99746
  Sterimol/B4: 10.8447  Sterimol/L: 19.2441 
 
 Surface and Volume Properties
  Accessible surface: 725.678  Positive charged surface: 411.12  Negative charged surface: 294.525  Volume: 425.5
  Hydrophobic surface: 626.705  Hydrophilic surface: 98.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.