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PUBCHEM-ZINC03733208

 MMsINC code: MMs03062000
Type: Neutral
Formula: C18H21N
SMILES:   N1CCC(CC)C1c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H21N/c1-2-14-12-13-19-18(14)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14,18-19H,2,12-13H2,1H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -4.82113  SlogP: 4.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34255  Sterimol/B1: 2.38715  Sterimol/B2: 3.57402  Sterimol/B3: 6.76516
  Sterimol/B4: 6.96724  Sterimol/L: 11.5755 
 
 Surface and Volume Properties
  Accessible surface: 482.944  Positive charged surface: 320.716  Negative charged surface: 160.103  Volume: 273.625
  Hydrophobic surface: 436.238  Hydrophilic surface: 46.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062001
PUBCHEM-ZINC03733208