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PUBCHEM-ZINC03687036

 MMsINC code: MMs03041796
Type: Neutral
Formula: C21H26N2
SMILES:   [nH]1c2c(cc(cc2)CC)c(CCCCN)c1-c1ccc(cc1)C
InChI:   InChI=1/C21H26N2/c1-3-16-9-12-20-19(14-16)18(6-4-5-13-22)21(23-20)17-10-7-15(2)8-11-17/h7-12,14,23H,3-6,13,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -5.66295  SlogP: 4.98706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735957  Sterimol/B1: 2.77809  Sterimol/B2: 4.12996  Sterimol/B3: 5.76696
  Sterimol/B4: 7.15196  Sterimol/L: 16.5556 
 
 Surface and Volume Properties
  Accessible surface: 622.421  Positive charged surface: 426.274  Negative charged surface: 191.237  Volume: 336.625
  Hydrophobic surface: 509.463  Hydrophilic surface: 112.958
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041797
PUBCHEM-ZINC03687036