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NCID-ZINC05106172

 MMsINC code: MMs02442317
Type: Neutral
Formula: C20H27N3O3
SMILES:   O(C)c1ccc(cc1)C1N(NC2C1CN(C1CCCCC1)C2=O)C(=O)C
InChI:   InChI=1/C20H27N3O3/c1-13(24)23-19(14-8-10-16(26-2)11-9-14)17-12-22(20(25)18(17)21-23)15-6-4-3-5-7-15/h8-11,15,17-19,21H,3-7,12H2,1-2H3/t17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.09178  SlogP: 2.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198783  Sterimol/B1: 2.20996  Sterimol/B2: 2.44254  Sterimol/B3: 6.48464
  Sterimol/B4: 10.074  Sterimol/L: 13.4851 
 
 Surface and Volume Properties
  Accessible surface: 608.974  Positive charged surface: 451.52  Negative charged surface: 157.454  Volume: 348.75
  Hydrophobic surface: 524.824  Hydrophilic surface: 84.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.