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CHEMBRIDGE-ZINC04977876

 MMsINC code: MMs00816740
Type: Neutral
Formula: C28H30N2O2
SMILES:   O=C(N1CCC(CC1)C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-20(2)21-12-14-26(15-13-21)29-27(31)24-16-18-30(19-17-24)28(32)25-10-8-23(9-11-25)22-6-4-3-5-7-22/h3-15,20,24H,16-19H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -7.66105  SlogP: 5.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524136  Sterimol/B1: 2.80703  Sterimol/B2: 3.70827  Sterimol/B3: 4.27105
  Sterimol/B4: 9.31703  Sterimol/L: 21.7409 
 
 Surface and Volume Properties
  Accessible surface: 756.387  Positive charged surface: 461.685  Negative charged surface: 284.293  Volume: 433.625
  Hydrophobic surface: 652.028  Hydrophilic surface: 104.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.