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PUBCHEM-ZINC01855229

 MMsINC code: MMs02827950
Type: Neutral
Formula: C17H22BrN3
SMILES:   Brc1cc(ccc1)CN(CCN(CC)C)c1ncccc1
InChI:   InChI=1/C17H22BrN3/c1-3-20(2)11-12-21(17-9-4-5-10-19-17)14-15-7-6-8-16(18)13-15/h4-10,13H,3,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.288 g/mol  logS: -3.4488  SlogP: 4.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995528  Sterimol/B1: 3.447  Sterimol/B2: 3.75244  Sterimol/B3: 5.73628
  Sterimol/B4: 7.9731  Sterimol/L: 14.815 
 
 Surface and Volume Properties
  Accessible surface: 580.177  Positive charged surface: 359.82  Negative charged surface: 220.357  Volume: 322.75
  Hydrophobic surface: 538.582  Hydrophilic surface: 41.595
 
 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


MMs02827951
PUBCHEM-ZINC01855229