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NCID-ZINC02022446

 MMsINC code: MMs02377792
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)CCN(CCC)CCC
InChI:   InChI=1/C15H22BrNO/c1-3-10-17(11-4-2)12-9-15(18)13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.61795  SlogP: 4.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606372  Sterimol/B1: 2.3612  Sterimol/B2: 2.71895  Sterimol/B3: 3.71188
  Sterimol/B4: 8.39571  Sterimol/L: 16.3062 
 
 Surface and Volume Properties
  Accessible surface: 560.99  Positive charged surface: 328.845  Negative charged surface: 232.145  Volume: 289.875
  Hydrophobic surface: 482.977  Hydrophilic surface: 78.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02377793
NCID-ZINC02022446