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IBS-ZINC02354130

 MMsINC code: MMs01841333
Type: Neutral
Formula: C28H26ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CCCO)C3=O)c2ccc(OCc3ccccc3)cc2)c(O)cc
1C
InChI:   InChI=1/C28H26ClN3O4/c1-17-14-23(34)21(15-22(17)29)25-24-26(31-30-25)28(35)32(12-5-13-33)27(24)19-8-10-20(11-9-19)36-16-18-6-3-2-4-7-18/h2-4,6-11,14-15,27,33-34H,5,12-13,16H2,1H3,(H,30,31)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=150.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.986 g/mol  logS: -6.64978  SlogP: 5.61262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112894  Sterimol/B1: 2.24839  Sterimol/B2: 2.56133  Sterimol/B3: 5.78827
  Sterimol/B4: 13.0409  Sterimol/L: 16.9766 
 
 Surface and Volume Properties
  Accessible surface: 791.141  Positive charged surface: 476.505  Negative charged surface: 314.636  Volume: 467.5
  Hydrophobic surface: 584.853  Hydrophilic surface: 206.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.