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PUBCHEM-ZINC06235693

 MMsINC code: MMs03628910
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1c2cc(ccc2OC1)Cn1c(C)c(-c2ccc(N3CCCC3)cc2)c(C(=O)N)c1C
InChI:   InChI=1/C25H27N3O3/c1-16-23(19-6-8-20(9-7-19)27-11-3-4-12-27)24(25(26)29)17(2)28(16)14-18-5-10-21-22(13-18)31-15-30-21/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.23018  SlogP: 4.51444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875647  Sterimol/B1: 2.26274  Sterimol/B2: 5.35219  Sterimol/B3: 6.40502
  Sterimol/B4: 6.54007  Sterimol/L: 18.2067 
 
 Surface and Volume Properties
  Accessible surface: 693.197  Positive charged surface: 475.141  Negative charged surface: 218.057  Volume: 409
  Hydrophobic surface: 514.352  Hydrophilic surface: 178.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.