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ASINEX-ZINC04965962

 MMsINC code: MMs00414863
Type: Neutral
Formula: C17H19BrN4O
SMILES:   Brc1ccc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc1
InChI:   InChI=1/C17H19BrN4O/c1-12-6-9-19-17(20-12)22-10-7-13(8-11-22)16(23)21-15-4-2-14(18)3-5-15/h2-6,9,13H,7-8,10-11H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.27 g/mol  logS: -4.52596  SlogP: 3.40262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239707  Sterimol/B1: 2.33464  Sterimol/B2: 2.54994  Sterimol/B3: 3.60297
  Sterimol/B4: 6.2932  Sterimol/L: 19.6069 
 
 Surface and Volume Properties
  Accessible surface: 602.004  Positive charged surface: 371.322  Negative charged surface: 230.683  Volume: 320.5
  Hydrophobic surface: 538.311  Hydrophilic surface: 63.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.