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ASINEX-ZINC04240526

 MMsINC code: MMs00321199
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)CCc1ccccc1
InChI:   InChI=1/C25H27N3O3/c29-24(27-21-11-4-5-12-21)23(20-10-6-15-26-18-20)28(25(30)22-13-7-17-31-22)16-14-19-8-2-1-3-9-19/h1-3,6-10,13,15,17-18,21,23H,4-5,11-12,14,16H2,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.64421  SlogP: 4.25507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159566  Sterimol/B1: 3.25781  Sterimol/B2: 3.60805  Sterimol/B3: 6.89587
  Sterimol/B4: 9.00775  Sterimol/L: 17.1756 
 
 Surface and Volume Properties
  Accessible surface: 679.063  Positive charged surface: 432.334  Negative charged surface: 246.729  Volume: 413
  Hydrophobic surface: 622.213  Hydrophilic surface: 56.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.