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PUBCHEM-ZINC02009951

 MMsINC code: MMs02848481
Type: Neutral
Formula: C17H22BrN3
SMILES:   Brc1ccc(cc1)CN(CCN(CC)C)c1ncccc1
InChI:   InChI=1/C17H22BrN3/c1-3-20(2)12-13-21(17-6-4-5-11-19-17)14-15-7-9-16(18)10-8-15/h4-11H,3,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1365 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: 0.0988736  Sterimol/B1: 3.49254  Sterimol/B2: 4.0259  Sterimol/B3: 4.25101
  Sterimol/B4: 8.05632  Sterimol/L: 15.6547 
 
 Surface and Volume Properties
  Accessible surface: 578.368  Positive charged surface: 357.644  Negative charged surface: 220.724  Volume: 324.5
  Hydrophobic surface: 536.128  Hydrophilic surface: 42.24
 
 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


MMs02848482
PUBCHEM-ZINC02009951