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PUBCHEM-ZINC03986667

 MMsINC code: MMs03086310
Type: Neutral
Formula: C23H31BrN8O3
SMILES:   Brc1cnc(nc1NCCCNC(=O)C(C(=O)N)(C)C)Nc1cc(NC(=O)N2CCCC2)ccc1
InChI:   InChI=1/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)

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Potential Energy
Epot(MMFF94)=66.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.458 g/mol  logS: -5.13597  SlogP: 3.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285696  Sterimol/B1: 2.69994  Sterimol/B2: 3.91209  Sterimol/B3: 6.22062
  Sterimol/B4: 7.77634  Sterimol/L: 25.8695 
 
 Surface and Volume Properties
  Accessible surface: 868.214  Positive charged surface: 583.547  Negative charged surface: 284.667  Volume: 477.625
  Hydrophobic surface: 620.762  Hydrophilic surface: 247.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.