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CHEMSTAR-ZINC04122893

 MMsINC code: MMs01107520
Type: Neutral
Formula: C35H36ClN3O3
SMILES:   Clc1cc(NC(=O)C(C)(c2ccccc2)c2ccccc2)ccc1N1CCN(CC1)C(=O)c1ccc
(OCCC)cc1
InChI:   InChI=1/C35H36ClN3O3/c1-3-24-42-30-17-14-26(15-18-30)33(40)39-22-20-38(21-23-39)32-19-16-29(25-31(32)36)37-34(41)35(2,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-19,25H,3,20-24H2,1-2H3,(H,37,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.144 g/mol  logS: -8.48495  SlogP: 7.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724668  Sterimol/B1: 2.1543  Sterimol/B2: 5.39239  Sterimol/B3: 6.00353
  Sterimol/B4: 9.21142  Sterimol/L: 24.8131 
 
 Surface and Volume Properties
  Accessible surface: 938.534  Positive charged surface: 568.765  Negative charged surface: 369.769  Volume: 568.5
  Hydrophobic surface: 835.382  Hydrophilic surface: 103.152
 
 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: 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.