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CHEMDIV-ZINC03055483

 MMsINC code: MMs00908738
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C28H29N3O/c1-19-13-16-25(20(2)17-19)30-27-18-24(23-11-7-8-12-26(23)31-27)28(32)29-21(3)14-15-22-9-5-4-6-10-22/h4-13,16-18,21H,14-15H2,1-3H3,(H,29,32)(H,30,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.04387  SlogP: 6.34631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551897  Sterimol/B1: 3.47932  Sterimol/B2: 3.8527  Sterimol/B3: 4.74077
  Sterimol/B4: 9.72487  Sterimol/L: 19.8287 
 
 Surface and Volume Properties
  Accessible surface: 765.021  Positive charged surface: 458.831  Negative charged surface: 300.63  Volume: 440
  Hydrophobic surface: 695.493  Hydrophilic surface: 69.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.