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PUBCHEM-ZINC04698877

 MMsINC code: MMs03159041
Type: Neutral
Formula: C11H17N
SMILES:   N(C(C)c1ccccc1)CCC
InChI:   InChI=1/C11H17N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.98157  SlogP: 2.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114511  Sterimol/B1: 2.85214  Sterimol/B2: 3.2062  Sterimol/B3: 4.06379
  Sterimol/B4: 4.57141  Sterimol/L: 13.272 
 
 Surface and Volume Properties
  Accessible surface: 409.31  Positive charged surface: 279.207  Negative charged surface: 130.103  Volume: 192.875
  Hydrophobic surface: 354.756  Hydrophilic surface: 54.554
 
 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


MMs03159042
PUBCHEM-ZINC04698877