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CHEMBLOCK-ZINC01056729

 MMsINC code: MMs00511313
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1)CN1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H29N3O3/c1-4-27-20(25)18-17(13-24-10-6-5-7-11-24)22-21(26)23-19(18)16-12-14(2)8-9-15(16)3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.43729  SlogP: 3.05594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116331  Sterimol/B1: 2.41392  Sterimol/B2: 3.559  Sterimol/B3: 4.12683
  Sterimol/B4: 9.49522  Sterimol/L: 15.9825 
 
 Surface and Volume Properties
  Accessible surface: 623.568  Positive charged surface: 442.472  Negative charged surface: 181.097  Volume: 372.75
  Hydrophobic surface: 491.936  Hydrophilic surface: 131.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00511314
CHEMBLOCK-ZINC01056729