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ASINEX-ZINC00921384

 MMsINC code: MMs00221314
Type: Neutral
Formula: C29H32N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)C(=O)C)C(=O)NC1CC
CCC1
InChI:   InChI=1/C29H32N4O4/c1-3-37-25-15-11-22(12-16-25)27(28(35)32-23-7-5-4-6-8-23)33(29(36)26-19-30-17-18-31-26)24-13-9-21(10-14-24)20(2)34/h9-19,23,27H,3-8H2,1-2H3,(H,32,35)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=257.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.599 g/mol  logS: -4.98699  SlogP: 5.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.711122  Sterimol/B1: 2.10785  Sterimol/B2: 5.78229  Sterimol/B3: 10.2569
  Sterimol/B4: 11.3505  Sterimol/L: 15.1797 
 
 Surface and Volume Properties
  Accessible surface: 793.785  Positive charged surface: 560.242  Negative charged surface: 233.543  Volume: 481.375
  Hydrophobic surface: 656.729  Hydrophilic surface: 137.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.