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ENAMINE-ZINC03190505

 MMsINC code: MMs01300975
Type: Neutral
Formula: C23H28BrN4O3P
SMILES:   Brc1ccccc1NP(=O)(N(CC)CC)c1ccc(N(C)C)cc1NC(=O)c1occc1
InChI:   InChI=1/C23H28BrN4O3P/c1-5-28(6-2)32(30,26-19-11-8-7-10-18(19)24)22-14-13-17(27(3)4)16-20(22)25-23(29)21-12-9-15-31-21/h7-16H,5-6H2,1-4H3,(H,25,29)(H,26,30)/t32-/m1/s1

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Potential Energy
Epot(MMFF94)=107.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.38 g/mol  logS: -5.61392  SlogP: 4.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136006  Sterimol/B1: 2.9921  Sterimol/B2: 3.80217  Sterimol/B3: 6.18035
  Sterimol/B4: 10.3879  Sterimol/L: 16.5285 
 
 Surface and Volume Properties
  Accessible surface: 720.631  Positive charged surface: 432.023  Negative charged surface: 288.609  Volume: 452.25
  Hydrophobic surface: 654.439  Hydrophilic surface: 66.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.