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ENAMINE-ZINC04206803

 MMsINC code: MMs01534476
Type: Neutral
Formula: C11H18N+
SMILES:   [NH3+]CCCc1ccc(cc1C)C
InChI:   InChI=1/C11H17N/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-6,8H,3-4,7,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -2.23649  SlogP: 1.47791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808506  Sterimol/B1: 2.56148  Sterimol/B2: 3.42691  Sterimol/B3: 3.85741
  Sterimol/B4: 5.15592  Sterimol/L: 13.2136 
 
 Surface and Volume Properties
  Accessible surface: 411.597  Positive charged surface: 307.385  Negative charged surface: 104.212  Volume: 195.375
  Hydrophobic surface: 330.116  Hydrophilic surface: 81.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01534477
ENAMINE-ZINC04206803