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PUBCHEM-ZINC01652493

MMsINC code: MMs02817841

Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CCN(CC1)CCn1c-2c(CCc3c-2cccc3OC)c2cc(OC)ccc12
InChI:   InChI=1/C24H28N2O3/c1-27-17-6-9-22-21(16-17)20-8-7-18-19(4-3-5-23(18)28-2)24(20)26(22)11-10-25-12-14-29-15-13-25/h3-6,9,16H,7-8,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.473  SlogP: 4.02264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577075  Sterimol/B1: 2.47616  Sterimol/B2: 3.32814  Sterimol/B3: 3.35406
  Sterimol/B4: 12.6121  Sterimol/L: 15.8929 
 
 Surface and Volume Properties
  Accessible surface: 661.634  Positive charged surface: 529.573  Negative charged surface: 126.497  Volume: 390.125
  Hydrophobic surface: 629.531  Hydrophilic surface: 32.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02817842
PUBCHEM-ZINC01652493