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AURORAFEINCHEMIE-ZINC02042811

 MMsINC code: MMs00449340
Type: Neutral
Formula: C16H18N+
SMILES:   [NH2+]1CCCC1c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C16H17N/c1-2-5-13(6-3-1)14-8-10-15(11-9-14)16-7-4-12-17-16/h1-3,5-6,8-11,16-17H,4,7,12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.327 g/mol  logS: -4.07975  SlogP: 2.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552104  Sterimol/B1: 3.17478  Sterimol/B2: 3.40508  Sterimol/B3: 3.51714
  Sterimol/B4: 3.90621  Sterimol/L: 15.4329 
 
 Surface and Volume Properties
  Accessible surface: 478.168  Positive charged surface: 324.687  Negative charged surface: 148.335  Volume: 247
  Hydrophobic surface: 432.631  Hydrophilic surface: 45.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00449341
AURORAFEINCHEMIE-ZINC02042811