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PUBCHEM-ZINC03622975

 MMsINC code: MMs03024888
Type: Ionized
Formula: C12H19BrN+
SMILES:   BrC(C[NH2+]CCCC)c1ccccc1
InChI:   InChI=1/C12H18BrN/c1-2-3-9-14-10-12(13)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.195 g/mol  logS: -3.23872  SlogP: 2.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041058  Sterimol/B1: 2.95969  Sterimol/B2: 3.65789  Sterimol/B3: 4.02174
  Sterimol/B4: 4.79534  Sterimol/L: 16.2754 
 
 Surface and Volume Properties
  Accessible surface: 484.193  Positive charged surface: 299.994  Negative charged surface: 184.198  Volume: 242.125
  Hydrophobic surface: 365.158  Hydrophilic surface: 119.035
 
 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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Parent related molecule:


MMs03024887
PUBCHEM-ZINC03622975