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IBS-ZINC02414542

 MMsINC code: MMs01856357
Type: Neutral
Formula: C20H22BrN5O3
SMILES:   Brc1cc(NC(=O)CCC(=O)Nc2nc3N(CC)C(=O)N(c3cc2)CC)ccc1
InChI:   InChI=1/C20H22BrN5O3/c1-3-25-15-8-9-16(24-19(15)26(4-2)20(25)29)23-18(28)11-10-17(27)22-14-7-5-6-13(21)12-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,27)(H,23,24,28)

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Potential Energy
Epot(MMFF94)=53.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.332 g/mol  logS: -4.46612  SlogP: 3.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209453  Sterimol/B1: 2.72829  Sterimol/B2: 3.93811  Sterimol/B3: 4.18342
  Sterimol/B4: 6.78216  Sterimol/L: 22.3418 
 
 Surface and Volume Properties
  Accessible surface: 721.355  Positive charged surface: 432.015  Negative charged surface: 289.34  Volume: 393.375
  Hydrophobic surface: 546.951  Hydrophilic surface: 174.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.