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PUBCHEM-ZINC06487698

 MMsINC code: MMs03762544
Type: Neutral
Formula: C10H15N
SMILES:   N(C(C)c1ccc(cc1)C)C
InChI:   InChI=1/C10H15N/c1-8-4-6-10(7-5-8)9(2)11-3/h4-7,9,11H,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -1.92651  SlogP: 2.37092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114769  Sterimol/B1: 3.15225  Sterimol/B2: 3.3458  Sterimol/B3: 3.70274
  Sterimol/B4: 4.02339  Sterimol/L: 11.7972 
 
 Surface and Volume Properties
  Accessible surface: 374.833  Positive charged surface: 258.605  Negative charged surface: 116.227  Volume: 174.75
  Hydrophobic surface: 338.009  Hydrophilic surface: 36.824
 
 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


MMs03762545
PUBCHEM-ZINC06487698