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PUBCHEM-ZINC03689825

 MMsINC code: MMs03043277
Type: Neutral
Formula: C26H28N2
SMILES:   [nH]1c2c(cc(cc2)-c2ccccc2)c(CCCCN)c1-c1ccc(cc1)CC
InChI:   InChI=1/C26H28N2/c1-2-19-11-13-21(14-12-19)26-23(10-6-7-17-27)24-18-22(15-16-25(24)28-26)20-8-4-3-5-9-20/h3-5,8-9,11-16,18,28H,2,6-7,10,17,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.524 g/mol  logS: -7.61541  SlogP: 6.34564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463611  Sterimol/B1: 2.8594  Sterimol/B2: 3.64787  Sterimol/B3: 4.1725
  Sterimol/B4: 9.62345  Sterimol/L: 20.0102 
 
 Surface and Volume Properties
  Accessible surface: 700.024  Positive charged surface: 444.715  Negative charged surface: 240.032  Volume: 397
  Hydrophobic surface: 587.567  Hydrophilic surface: 112.457
 
 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


MMs03043278
PUBCHEM-ZINC03689825