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ASINEX-ZINC00921434

 MMsINC code: MMs00221352
Type: Neutral
Formula: C18H19BrN2O
SMILES:   Brc1ccc(cc1)C(=O)N(C1CCCCC1)c1ncccc1
InChI:   InChI=1/C18H19BrN2O/c19-15-11-9-14(10-12-15)18(22)21(16-6-2-1-3-7-16)17-8-4-5-13-20-17/h4-5,8-13,16H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.267 g/mol  logS: -4.86353  SlogP: 4.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129167  Sterimol/B1: 2.30948  Sterimol/B2: 3.12296  Sterimol/B3: 4.39394
  Sterimol/B4: 8.50709  Sterimol/L: 15.4531 
 
 Surface and Volume Properties
  Accessible surface: 545.126  Positive charged surface: 308.164  Negative charged surface: 236.962  Volume: 312.875
  Hydrophobic surface: 520.778  Hydrophilic surface: 24.348
 
 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: no related molecules available.