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PUBCHEM-ZINC06390509

 MMsINC code: MMs03702425
Type: Neutral
Formula: C24H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1C)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C24H26N2O2/c1-16-10-11-17(2)20(13-16)23(26-12-6-5-9-22(26)24(27)28)19-14-18-7-3-4-8-21(18)25-15-19/h3-4,7-8,10-11,13-15,22-23H,5-6,9,12H2,1-2H3,(H,27,28)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -5.3106  SlogP: 4.97564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284634  Sterimol/B1: 2.42319  Sterimol/B2: 3.70826  Sterimol/B3: 5.64511
  Sterimol/B4: 10.1186  Sterimol/L: 14.3707 
 
 Surface and Volume Properties
  Accessible surface: 616.976  Positive charged surface: 391.405  Negative charged surface: 220.595  Volume: 371.5
  Hydrophobic surface: 528.386  Hydrophilic surface: 88.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.