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PUBCHEM-ZINC06564146

 MMsINC code: MMs03798284
Type: Neutral
Formula: C20H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)C(C)C
InChI:   InChI=1/C20H29N3O4/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -2.38587  SlogP: 1.02037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462071  Sterimol/B1: 2.82534  Sterimol/B2: 3.46308  Sterimol/B3: 4.10099
  Sterimol/B4: 7.83476  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 651.784  Positive charged surface: 434.441  Negative charged surface: 217.343  Volume: 370.75
  Hydrophobic surface: 431.884  Hydrophilic surface: 219.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.