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PUBCHEM-ZINC03686142

 MMsINC code: MMs03041496
Type: Neutral
Formula: C21H26N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1cc(ccc1)C)c(ccc2C)C
InChI:   InChI=1/C21H26N2/c1-14-7-6-8-17(13-14)21-18(9-4-5-12-22)19-15(2)10-11-16(3)20(19)23-21/h6-8,10-11,13,23H,4-5,9,12,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -5.3082  SlogP: 5.04153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136757  Sterimol/B1: 2.46347  Sterimol/B2: 2.50665  Sterimol/B3: 5.36159
  Sterimol/B4: 11.0451  Sterimol/L: 13.4071 
 
 Surface and Volume Properties
  Accessible surface: 593.721  Positive charged surface: 394.944  Negative charged surface: 194.095  Volume: 336.125
  Hydrophobic surface: 512.079  Hydrophilic surface: 81.642
 
 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


MMs03041497
PUBCHEM-ZINC03686142