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CHEMDIV-ZINC04766566

 MMsINC code: MMs00951793
Type: Neutral
Formula: C23H24BrClN4O3
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)N3CCN(CC3)c3cc(Cl)ccc3C)C2=O)cc1
InChI:   InChI=1/C23H24BrClN4O3/c1-15-4-6-17(25)14-20(15)27-9-11-28(12-10-27)21(30)3-2-8-29-22(31)18-13-16(24)5-7-19(18)26-23(29)32/h4-7,13-14H,2-3,8-12H2,1H3,(H,26,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.827 g/mol  logS: -5.83792  SlogP: 4.52762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328084  Sterimol/B1: 2.89253  Sterimol/B2: 3.25828  Sterimol/B3: 4.24732
  Sterimol/B4: 8.03209  Sterimol/L: 21.6769 
 
 Surface and Volume Properties
  Accessible surface: 753.313  Positive charged surface: 402.821  Negative charged surface: 350.492  Volume: 432.375
  Hydrophobic surface: 621.583  Hydrophilic surface: 131.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.