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IBS-ZINC05451119

 MMsINC code: MMs01947869
Type: Neutral
Formula: C14H18BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)NCCN(C)C)c2C)cc1
InChI:   InChI=1/C14H18BrN3O/c1-9-11-8-10(15)4-5-12(11)17-13(9)14(19)16-6-7-18(2)3/h4-5,8,17H,6-7H2,1-3H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.222 g/mol  logS: -3.12258  SlogP: 2.53022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222797  Sterimol/B1: 1.969  Sterimol/B2: 2.71484  Sterimol/B3: 3.4586
  Sterimol/B4: 7.26298  Sterimol/L: 18.1006 
 
 Surface and Volume Properties
  Accessible surface: 542.477  Positive charged surface: 337.14  Negative charged surface: 199.935  Volume: 282
  Hydrophobic surface: 478.733  Hydrophilic surface: 63.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01947870
IBS-ZINC05451119