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ASINEX-ZINC04216402

 MMsINC code: MMs00318365
Type: Neutral
Formula: C25H32N2O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C25H32N2O3/c1-18-13-15-19(16-14-18)23(24(28)26-20-8-3-2-4-9-20)27(21-10-5-6-11-21)25(29)22-12-7-17-30-22/h7,12-17,20-21,23H,2-6,8-11H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.01804  SlogP: 5.25852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156585  Sterimol/B1: 1.969  Sterimol/B2: 3.75112  Sterimol/B3: 5.15438
  Sterimol/B4: 10.5128  Sterimol/L: 16.5603 
 
 Surface and Volume Properties
  Accessible surface: 650.886  Positive charged surface: 443.327  Negative charged surface: 207.558  Volume: 406.625
  Hydrophobic surface: 595.144  Hydrophilic surface: 55.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.