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PUBCHEM-ZINC03622978

 MMsINC code: MMs03024891
Type: Neutral
Formula: C11H16BrN
SMILES:   BrC(CNCCC)c1ccccc1
InChI:   InChI=1/C11H16BrN/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.16 g/mol  logS: -2.74789  SlogP: 3.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608215  Sterimol/B1: 2.53313  Sterimol/B2: 3.53345  Sterimol/B3: 4.13611
  Sterimol/B4: 5.45909  Sterimol/L: 14.713 
 
 Surface and Volume Properties
  Accessible surface: 449.759  Positive charged surface: 267.948  Negative charged surface: 181.811  Volume: 219.75
  Hydrophobic surface: 339.248  Hydrophilic surface: 110.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03024892
PUBCHEM-ZINC03622978