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PUBCHEM-ZINC03689334

 MMsINC code: MMs03043010
Type: Neutral
Formula: C28H32N2
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C28H32N2/c1-2-3-10-23-13-9-15-26-25(14-7-8-20-29)28(30-27(23)26)24-18-16-22(17-19-24)21-11-5-4-6-12-21/h4-6,9,11-13,15-19,30H,2-3,7-8,10,14,20,29H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.578 g/mol  logS: -8.3324  SlogP: 7.12584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682734  Sterimol/B1: 2.3841  Sterimol/B2: 2.76387  Sterimol/B3: 4.22419
  Sterimol/B4: 11.485  Sterimol/L: 17.6163 
 
 Surface and Volume Properties
  Accessible surface: 769.254  Positive charged surface: 488.378  Negative charged surface: 263.25  Volume: 429.75
  Hydrophobic surface: 665.911  Hydrophilic surface: 103.343
 
 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


MMs03043011
PUBCHEM-ZINC03689334