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PUBCHEM-ZINC02159929

 MMsINC code: MMs02877755
Type: Neutral
Formula: C18H23N
SMILES:   N(C(Cc1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C18H23N/c1-2-3-14-19-18(17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h4-13,18-19H,2-3,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.99895  SlogP: 4.45557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178853  Sterimol/B1: 2.30261  Sterimol/B2: 3.38697  Sterimol/B3: 3.7183
  Sterimol/B4: 9.7941  Sterimol/L: 14.2459 
 
 Surface and Volume Properties
  Accessible surface: 539.816  Positive charged surface: 353.897  Negative charged surface: 185.919  Volume: 289.75
  Hydrophobic surface: 513.099  Hydrophilic surface: 26.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02877756
PUBCHEM-ZINC02159929