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PUBCHEM-ZINC03685954

 MMsINC code: MMs03041332
Type: Neutral
Formula: C24H32N2
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1cc(cc(c1)C)C
InChI:   InChI=1/C24H32N2/c1-4-5-8-19-10-11-23-22(16-19)21(9-6-7-12-25)24(26-23)20-14-17(2)13-18(3)15-20/h10-11,13-16,26H,4-9,12,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -7.16731  SlogP: 6.07568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973426  Sterimol/B1: 3.53499  Sterimol/B2: 5.46983  Sterimol/B3: 6.47769
  Sterimol/B4: 6.85651  Sterimol/L: 17.8617 
 
 Surface and Volume Properties
  Accessible surface: 708.656  Positive charged surface: 501.797  Negative charged surface: 202.334  Volume: 391.5
  Hydrophobic surface: 596.363  Hydrophilic surface: 112.293
 
 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


MMs03041333
PUBCHEM-ZINC03685954