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ASINEX-ZINC02509232

 MMsINC code: MMs00274123
Type: Neutral
Formula: C13H19N
SMILES:   N(C(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C13H19N/c1-11(12-7-3-2-4-8-12)14-13-9-5-6-10-13/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.40851  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161472  Sterimol/B1: 2.01221  Sterimol/B2: 2.65286  Sterimol/B3: 4.96733
  Sterimol/B4: 5.77279  Sterimol/L: 13.2305 
 
 Surface and Volume Properties
  Accessible surface: 439.288  Positive charged surface: 300.996  Negative charged surface: 138.292  Volume: 217.625
  Hydrophobic surface: 412.847  Hydrophilic surface: 26.441
 
 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


MMs00274124
ASINEX-ZINC02509232