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PUBCHEM-ZINC03739669

MMsINC code: MMs03065939

Type: Neutral
Formula: C24H26N2
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C24H26N2/c1-16-10-13-23-22(15-16)20(9-5-6-14-25)24(26-23)21-12-11-17(2)18-7-3-4-8-19(18)21/h3-4,7-8,10-13,15,26H,5-6,9,14,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.486 g/mol  logS: -7.02561  SlogP: 5.88631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184975  Sterimol/B1: 4.58856  Sterimol/B2: 4.69596  Sterimol/B3: 5.11182
  Sterimol/B4: 8.53499  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 642.06  Positive charged surface: 418.976  Negative charged surface: 212.347  Volume: 365.875
  Hydrophobic surface: 552.917  Hydrophilic surface: 89.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03065940
PUBCHEM-ZINC03739669