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PUBCHEM-ZINC06778751

 MMsINC code: MMs03858839
Type: Neutral
Formula: C21H29N3O5
SMILES:   O1CC(N(C2CCN(CC2)C(=O)Nc2ccccc2C(OC)=O)C1=O)CCCC
InChI:   InChI=1/C21H29N3O5/c1-3-4-7-16-14-29-21(27)24(16)15-10-12-23(13-11-15)20(26)22-18-9-6-5-8-17(18)19(25)28-2/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -4.10797  SlogP: 3.4805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656441  Sterimol/B1: 2.49155  Sterimol/B2: 4.53899  Sterimol/B3: 6.0361
  Sterimol/B4: 6.4581  Sterimol/L: 19.8882 
 
 Surface and Volume Properties
  Accessible surface: 692.039  Positive charged surface: 513.295  Negative charged surface: 178.744  Volume: 388.875
  Hydrophobic surface: 560.627  Hydrophilic surface: 131.412
 
 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.