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ASINEX-ZINC00183488

 MMsINC code: MMs00087047
Type: Ionized
Formula: C16H25BrNO2+
SMILES:   Brc1cc(OC)c(OC)cc1C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/p+1/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.285 g/mol  logS: -3.96505  SlogP: 3.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090668  Sterimol/B1: 2.39649  Sterimol/B2: 4.04972  Sterimol/B3: 5.6321
  Sterimol/B4: 6.11044  Sterimol/L: 16.2763 
 
 Surface and Volume Properties
  Accessible surface: 564.506  Positive charged surface: 423.5  Negative charged surface: 141.006  Volume: 317.125
  Hydrophobic surface: 521.742  Hydrophilic surface: 42.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00087046
ASINEX-ZINC00183488