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PUBCHEM-ZINC06036494

 MMsINC code: MMs03506339
Type: Neutral
Formula: C11H17N
SMILES:   N(C(CCc1ccccc1)C)C
InChI:   InChI=1/C11H17N/c1-10(12-2)8-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.71583  SlogP: 2.22707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103907  Sterimol/B1: 2.482  Sterimol/B2: 2.5157  Sterimol/B3: 4.35407
  Sterimol/B4: 4.91686  Sterimol/L: 12.9253 
 
 Surface and Volume Properties
  Accessible surface: 410.331  Positive charged surface: 292.128  Negative charged surface: 118.203  Volume: 193
  Hydrophobic surface: 371.623  Hydrophilic surface: 38.708
 
 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


MMs03506340
PUBCHEM-ZINC06036494