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ASINEX-ZINC00902493

 MMsINC code: MMs00213020
Type: Neutral
Formula: C27H29FN4O2
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(cc1)CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H29FN4O2/c1-2-19-8-14-23(15-9-19)32(27(34)24-18-29-16-17-30-24)25(20-10-12-21(28)13-11-20)26(33)31-22-6-4-3-5-7-22/h8-18,22,25H,2-7H2,1H3,(H,31,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.553 g/mol  logS: -5.58125  SlogP: 5.11057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16071  Sterimol/B1: 3.03586  Sterimol/B2: 5.83973  Sterimol/B3: 6.83374
  Sterimol/B4: 6.94988  Sterimol/L: 17.8022 
 
 Surface and Volume Properties
  Accessible surface: 714.075  Positive charged surface: 508.573  Negative charged surface: 205.502  Volume: 442.625
  Hydrophobic surface: 628.728  Hydrophilic surface: 85.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.