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CHEMDIV-ZINC04766534

 MMsINC code: MMs00951729
Type: Ionized
Formula: C25H30BrClN5O3+
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)NCCC[NH+]3CCN(CC3)c3cc(Cl)ccc3)C2=O
)cc1
InChI:   InChI=1/C25H29BrClN5O3/c26-18-7-8-22-21(16-18)24(34)32(25(35)29-22)11-2-6-23(33)28-9-3-10-30-12-14-31(15-13-30)20-5-1-4-19(27)17-20/h1,4-5,7-8,16-17H,2-3,6,9-15H2,(H,28,33)(H,29,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.904 g/mol  logS: -5.85871  SlogP: 2.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168283  Sterimol/B1: 2.74814  Sterimol/B2: 3.07229  Sterimol/B3: 3.82386
  Sterimol/B4: 7.18445  Sterimol/L: 28.2612 
 
 Surface and Volume Properties
  Accessible surface: 864.796  Positive charged surface: 510.788  Negative charged surface: 354.007  Volume: 488.625
  Hydrophobic surface: 684.191  Hydrophilic surface: 180.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00951728
CHEMDIV-ZINC04766534