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APOLLO-ZINC02166826

 MMsINC code: MMs00050900
Type: Neutral
Formula: C11H17N
SMILES:   Nc1ccc(cc1)CCCCC
InChI:   InChI=1/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -3.64056  SlogP: 3.00147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596466  Sterimol/B1: 2.57382  Sterimol/B2: 3.53417  Sterimol/B3: 3.62354
  Sterimol/B4: 3.62372  Sterimol/L: 14.2623 
 
 Surface and Volume Properties
  Accessible surface: 413.833  Positive charged surface: 291.995  Negative charged surface: 121.838  Volume: 190.875
  Hydrophobic surface: 328.397  Hydrophilic surface: 85.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.