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PUBCHEM-ZINC04982742

 MMsINC code: MMs03187794
Type: Neutral
Formula: C19H24N2
SMILES:   n1cc(ccc1)C1N(CCCC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C19H24N2/c1-2-16-8-10-17(11-9-16)15-21-13-4-3-7-19(21)18-6-5-12-20-14-18/h5-6,8-12,14,19H,2-4,7,13,15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -3.50938  SlogP: 4.73307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871463  Sterimol/B1: 3.19995  Sterimol/B2: 3.47671  Sterimol/B3: 5.17471
  Sterimol/B4: 6.46545  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 544.767  Positive charged surface: 389.82  Negative charged surface: 154.948  Volume: 302.5
  Hydrophobic surface: 501.459  Hydrophilic surface: 43.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03187795
PUBCHEM-ZINC04982742