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AURORAFEINCHEMIE-ZINC06780135

 MMsINC code: MMs00481808
Type: Neutral
Formula: C14H22N+
SMILES:   [NH3+]C1CCCCC1CCc1ccccc1
InChI:   InChI=1/C14H21N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,15H2/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.9478  SlogP: 2.41987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115865  Sterimol/B1: 3.29405  Sterimol/B2: 3.33248  Sterimol/B3: 3.92904
  Sterimol/B4: 4.20416  Sterimol/L: 14.4476 
 
 Surface and Volume Properties
  Accessible surface: 458.369  Positive charged surface: 337.319  Negative charged surface: 121.05  Volume: 235.5
  Hydrophobic surface: 407.348  Hydrophilic surface: 51.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00481809
AURORAFEINCHEMIE-ZINC06780135