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LOPAC-ZINC03870330

 MMsINC code: MMs02125893
Type: Neutral
Formula: C23H34BrN3O3
SMILES:   BrCC(=O)NC(C)(C)C1CCC(NCC(O)COc2c3c([nH]cc3)ccc2)(CC1)C
InChI:   InChI=1/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)/t16-,17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.447 g/mol  logS: -4.56954  SlogP: 3.7358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414573  Sterimol/B1: 1.969  Sterimol/B2: 3.5543  Sterimol/B3: 5.34573
  Sterimol/B4: 6.86176  Sterimol/L: 22.9053 
 
 Surface and Volume Properties
  Accessible surface: 753.358  Positive charged surface: 452.709  Negative charged surface: 294.986  Volume: 437.875
  Hydrophobic surface: 484.259  Hydrophilic surface: 269.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02125894
LOPAC-ZINC03870330