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ENAMINE-ZINC05423647

 MMsINC code: MMs01611352
Type: Neutral
Formula: C17H18BrN3O3
SMILES:   Brc1oc(cc1)C(=O)NCC(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C17H18BrN3O3/c18-15-7-6-14(24-15)17(23)19-12-16(22)21-10-8-20(9-11-21)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.253 g/mol  logS: -4.6214  SlogP: 2.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434446  Sterimol/B1: 2.20514  Sterimol/B2: 3.46679  Sterimol/B3: 5.08972
  Sterimol/B4: 5.10241  Sterimol/L: 19.5722 
 
 Surface and Volume Properties
  Accessible surface: 613.637  Positive charged surface: 333.233  Negative charged surface: 280.404  Volume: 326.125
  Hydrophobic surface: 510.922  Hydrophilic surface: 102.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.