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PUBCHEM-ZINC04210545

 MMsINC code: MMs03100918
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(Nc1cc(C(=O)NCCc2ccccc2)c(N(C)C)cc1)c1ccccc1C
InChI:   InChI=1/C25H27N3O2/c1-18-9-7-8-12-21(18)25(30)27-20-13-14-23(28(2)3)22(17-20)24(29)26-16-15-19-10-5-4-6-11-19/h4-14,17H,15-16H2,1-3H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.7317  SlogP: 4.28579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595974  Sterimol/B1: 2.8235  Sterimol/B2: 2.99692  Sterimol/B3: 4.80054
  Sterimol/B4: 10.9485  Sterimol/L: 18.866 
 
 Surface and Volume Properties
  Accessible surface: 728.539  Positive charged surface: 481.091  Negative charged surface: 247.449  Volume: 408.875
  Hydrophobic surface: 672.592  Hydrophilic surface: 55.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.