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NCID-ZINC01608280

 MMsINC code: MMs02259795
Type: Neutral
Formula: C28H24ClN3O4
SMILES:   Clc1cc(ccc1)C(=O)Nn1c(-c2ccccc2)c(C(=O)Nc2ccccc2)c(C(OCC)=O)
c1C
InChI:   InChI=1/C28H24ClN3O4/c1-3-36-28(35)23-18(2)32(31-26(33)20-13-10-14-21(29)17-20)25(19-11-6-4-7-12-19)24(23)27(34)30-22-15-8-5-9-16-22/h4-17H,3H2,1-2H3,(H,30,34)(H,31,33)

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Potential Energy
Epot(MMFF94)=127.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.97 g/mol  logS: -7.89629  SlogP: 5.92982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609259  Sterimol/B1: 2.32929  Sterimol/B2: 2.65388  Sterimol/B3: 4.85495
  Sterimol/B4: 12.52  Sterimol/L: 19.3432 
 
 Surface and Volume Properties
  Accessible surface: 787.923  Positive charged surface: 395.218  Negative charged surface: 392.705  Volume: 467.25
  Hydrophobic surface: 675.473  Hydrophilic surface: 112.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.