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AURORAFEINCHEMIE-ZINC04072148

 MMsINC code: MMs00465787
Type: Neutral
Formula: C10H16N+
SMILES:   [NH3+]C(Cc1ccccc1)CC
InChI:   InChI=1/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -1.61586  SlogP: 1.24957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120402  Sterimol/B1: 2.80848  Sterimol/B2: 3.47083  Sterimol/B3: 3.82746
  Sterimol/B4: 3.96708  Sterimol/L: 12.5607 
 
 Surface and Volume Properties
  Accessible surface: 379.538  Positive charged surface: 267.174  Negative charged surface: 112.363  Volume: 179.625
  Hydrophobic surface: 311.855  Hydrophilic surface: 67.683
 
 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


MMs00465788
AURORAFEINCHEMIE-ZINC04072148