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PUBCHEM-ZINC06116554

 MMsINC code: MMs03545528
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)=129.767 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: 0.528551  Sterimol/B1: 3.44509  Sterimol/B2: 4.49991  Sterimol/B3: 4.80257
  Sterimol/B4: 5.10015  Sterimol/L: 10.109 
 
 Surface and Volume Properties
  Accessible surface: 412.118  Positive charged surface: 307.919  Negative charged surface: 104.199  Volume: 231.375
  Hydrophobic surface: 393.653  Hydrophilic surface: 18.465
 
 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


MMs03545529
PUBCHEM-ZINC06116554