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PUBCHEM-ZINC02086514

 MMsINC code: MMs02871445
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(NC(CCCCC)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C24H28N2O/c1-4-5-6-11-18(3)25-24(27)21-16-23(19-12-9-10-17(2)15-19)26-22-14-8-7-13-20(21)22/h7-10,12-16,18H,4-6,11H2,1-3H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -7.3905  SlogP: 5.90882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12815  Sterimol/B1: 2.52949  Sterimol/B2: 3.42272  Sterimol/B3: 6.93258
  Sterimol/B4: 10.279  Sterimol/L: 16.6113 
 
 Surface and Volume Properties
  Accessible surface: 705.242  Positive charged surface: 444.518  Negative charged surface: 249.378  Volume: 385.375
  Hydrophobic surface: 618.007  Hydrophilic surface: 87.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.