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CHEMDIV-ZINC04793565

 MMsINC code: MMs00956917
Type: Neutral
Formula: C28H27N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1cc(ccc1)CC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H27N3O2/c1-4-18-10-9-11-19(16-18)29-27(32)25-21-13-5-6-14-22(21)28(33)31(3)26(25)23-17-30(2)24-15-8-7-12-20(23)24/h5-17,25-26H,4H2,1-3H3,(H,29,32)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.543 g/mol  logS: -6.42083  SlogP: 5.74457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129485  Sterimol/B1: 3.2806  Sterimol/B2: 5.52455  Sterimol/B3: 5.74677
  Sterimol/B4: 9.04241  Sterimol/L: 16.8958 
 
 Surface and Volume Properties
  Accessible surface: 697.458  Positive charged surface: 445.92  Negative charged surface: 249.226  Volume: 432.375
  Hydrophobic surface: 622.455  Hydrophilic surface: 75.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.