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ASINEX-ZINC05007140

 MMsINC code: MMs00434495
Type: Neutral
Formula: C17H25BrN2O2
SMILES:   Brc1cc(CN2CCN(CC2)C(=O)CC(C)C)c(OC)cc1
InChI:   InChI=1/C17H25BrN2O2/c1-13(2)10-17(21)20-8-6-19(7-9-20)12-14-11-15(18)4-5-16(14)22-3/h4-5,11,13H,6-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.303 g/mol  logS: -3.85209  SlogP: 3.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731253  Sterimol/B1: 2.9393  Sterimol/B2: 3.52664  Sterimol/B3: 4.44958
  Sterimol/B4: 6.72954  Sterimol/L: 16.98 
 
 Surface and Volume Properties
  Accessible surface: 600.594  Positive charged surface: 402.772  Negative charged surface: 197.822  Volume: 332.625
  Hydrophobic surface: 528.856  Hydrophilic surface: 71.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00434496
ASINEX-ZINC05007140