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NANOSIN-ZINC01880835

 MMsINC code: MMs02199501
Type: Neutral
Formula: C20H21Br2N3O3
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)CNC(=O)c2ccc(cc2)C(C)(C)C)c1O
InChI:   InChI=1/C20H21Br2N3O3/c1-20(2,3)14-6-4-12(5-7-14)19(28)23-11-17(26)25-24-10-13-8-15(21)9-16(22)18(13)27/h4-10,27H,11H2,1-3H3,(H,23,28)(H,25,26)/b24-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.214 g/mol  logS: -7.54913  SlogP: 4.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132383  Sterimol/B1: 2.36998  Sterimol/B2: 4.87889  Sterimol/B3: 5.43522
  Sterimol/B4: 5.80657  Sterimol/L: 22.8026 
 
 Surface and Volume Properties
  Accessible surface: 735.889  Positive charged surface: 361.273  Negative charged surface: 374.616  Volume: 403.5
  Hydrophobic surface: 530.271  Hydrophilic surface: 205.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.