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PUBCHEM-ZINC03690228

 MMsINC code: MMs03043491
Type: Neutral
Formula: C20H24N2
SMILES:   [nH]1c2c(cccc2)c(CCCCN)c1-c1cc(cc(c1)C)C
InChI:   InChI=1/C20H24N2/c1-14-11-15(2)13-16(12-14)20-18(8-5-6-10-21)17-7-3-4-9-19(17)22-20/h3-4,7,9,11-13,22H,5-6,8,10,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.14773  SlogP: 4.73311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20933  Sterimol/B1: 2.39387  Sterimol/B2: 5.49973  Sterimol/B3: 6.90978
  Sterimol/B4: 7.58946  Sterimol/L: 13.8561 
 
 Surface and Volume Properties
  Accessible surface: 592.041  Positive charged surface: 397.965  Negative charged surface: 189.725  Volume: 321.25
  Hydrophobic surface: 502.49  Hydrophilic surface: 89.551
 
 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


MMs03043492
PUBCHEM-ZINC03690228