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PUBCHEM-ZINC05986875

 MMsINC code: MMs03479036
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(cc1)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-6-8-17(9-7-16)22(25-12-10-18(11-13-25)23(26)27)20-14-19-4-2-3-5-21(19)24-15-20/h2-9,14-15,18,22H,10-13H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.39139  SlogP: 4.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14151  Sterimol/B1: 2.08854  Sterimol/B2: 3.42287  Sterimol/B3: 4.44104
  Sterimol/B4: 11.3864  Sterimol/L: 16.1061 
 
 Surface and Volume Properties
  Accessible surface: 627.944  Positive charged surface: 396.146  Negative charged surface: 226.376  Volume: 359.375
  Hydrophobic surface: 517.446  Hydrophilic surface: 110.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.