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ASINEX-ZINC00705005

 MMsINC code: MMs00149301
Type: Neutral
Formula: C18H18BrN5O2
SMILES:   Brc1cc(N2C(=O)C(N3CCN(CC3)c3ncccn3)CC2=O)ccc1
InChI:   InChI=1/C18H18BrN5O2/c19-13-3-1-4-14(11-13)24-16(25)12-15(17(24)26)22-7-9-23(10-8-22)18-20-5-2-6-21-18/h1-6,11,15H,7-10,12H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.279 g/mol  logS: -4.26252  SlogP: 1.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086978  Sterimol/B1: 2.2276  Sterimol/B2: 5.46857  Sterimol/B3: 5.49684
  Sterimol/B4: 5.55784  Sterimol/L: 16.8844 
 
 Surface and Volume Properties
  Accessible surface: 613.467  Positive charged surface: 371.258  Negative charged surface: 242.209  Volume: 343.375
  Hydrophobic surface: 517.196  Hydrophilic surface: 96.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.