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ASINEX-ZINC04848527

 MMsINC code: MMs00378907
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccccc1C)c1ccccc1)c1ncccc1
InChI:   InChI=1/C27H29N3O2/c1-20-12-8-9-17-23(20)25(26(31)29-21-13-4-2-5-14-21)30(22-15-6-3-7-16-22)27(32)24-18-10-11-19-28-24/h3,6-12,15-19,21,25H,2,4-5,13-14H2,1H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.02919  SlogP: 5.32252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213183  Sterimol/B1: 2.39609  Sterimol/B2: 4.91963  Sterimol/B3: 7.25248
  Sterimol/B4: 8.45994  Sterimol/L: 16.6578 
 
 Surface and Volume Properties
  Accessible surface: 688.419  Positive charged surface: 470.015  Negative charged surface: 218.403  Volume: 429.875
  Hydrophobic surface: 648.041  Hydrophilic surface: 40.378
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.