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PUBCHEM-ZINC06116353

 MMsINC code: MMs03545289
Type: Neutral
Formula: C15H21N
SMILES:   N1CCCC2CCCCC12c1ccccc1
InChI:   InChI=1/C15H21N/c1-2-7-13(8-3-1)15-11-5-4-9-14(15)10-6-12-16-15/h1-3,7-8,14,16H,4-6,9-12H2/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -3.02346  SlogP: 3.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332133  Sterimol/B1: 3.55243  Sterimol/B2: 3.55436  Sterimol/B3: 4.10409
  Sterimol/B4: 5.5931  Sterimol/L: 12.0643 
 
 Surface and Volume Properties
  Accessible surface: 415.571  Positive charged surface: 304.655  Negative charged surface: 110.916  Volume: 235
  Hydrophobic surface: 403.381  Hydrophilic surface: 12.19
 
 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


MMs03545290
PUBCHEM-ZINC06116353