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CHEMDIV-ZINC03665937

 MMsINC code: MMs00916221
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC(C)C)ccc1
InChI:   InChI=1/C21H25N3O4/c1-14(2)11-12-22-19(25)21(27)17-9-4-5-10-18(17)23-20(26)24(21)15-7-6-8-16(13-15)28-3/h4-10,13-14,27H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.90425  SlogP: 3.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170467  Sterimol/B1: 2.44082  Sterimol/B2: 2.99378  Sterimol/B3: 5.17362
  Sterimol/B4: 10.6577  Sterimol/L: 13.3027 
 
 Surface and Volume Properties
  Accessible surface: 647.011  Positive charged surface: 427.282  Negative charged surface: 219.729  Volume: 369.125
  Hydrophobic surface: 486.268  Hydrophilic surface: 160.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.