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CHEMDIV-ZINC04124772

 MMsINC code: MMs00928231
Type: Neutral
Formula: C13H19N
SMILES:   N1(CC(CC1)c1ccccc1)C(C)C
InChI:   InChI=1/C13H19N/c1-11(2)14-9-8-13(10-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.19739  SlogP: 2.8843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13872  Sterimol/B1: 2.9099  Sterimol/B2: 3.87963  Sterimol/B3: 4.03799
  Sterimol/B4: 4.28239  Sterimol/L: 13.1475 
 
 Surface and Volume Properties
  Accessible surface: 422.481  Positive charged surface: 297.454  Negative charged surface: 125.027  Volume: 216.625
  Hydrophobic surface: 383.057  Hydrophilic surface: 39.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00928232
CHEMDIV-ZINC04124772