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PUBCHEM-ZINC04345218

 MMsINC code: MMs03115086
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NCCc1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1C)C
InChI:   InChI=1/C28H29N3O/c1-19-10-11-21(3)26(16-19)31-27(28(32)29-15-14-23-8-6-5-7-9-23)18-25(30-31)24-13-12-20(2)22(4)17-24/h5-13,16-18H,14-15H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.64462  SlogP: 5.74545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054737  Sterimol/B1: 2.40206  Sterimol/B2: 3.03693  Sterimol/B3: 6.59005
  Sterimol/B4: 7.53662  Sterimol/L: 21.071 
 
 Surface and Volume Properties
  Accessible surface: 742.316  Positive charged surface: 421.993  Negative charged surface: 320.323  Volume: 437.5
  Hydrophobic surface: 694.474  Hydrophilic surface: 47.842
 
 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.