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IBS-ZINC04064759

 MMsINC code: MMs01878171
Type: Neutral
Formula: C21H31N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C21H31N3O4/c1-14(2)12-17(22)20(26)24-10-8-16(9-11-24)19(25)23-18(21(27)28)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -3.21454  SlogP: 1.41047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985028  Sterimol/B1: 3.46417  Sterimol/B2: 4.10036  Sterimol/B3: 4.17422
  Sterimol/B4: 7.47663  Sterimol/L: 17.0616 
 
 Surface and Volume Properties
  Accessible surface: 676.432  Positive charged surface: 446.703  Negative charged surface: 229.73  Volume: 389.5
  Hydrophobic surface: 448.602  Hydrophilic surface: 227.83
 
 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.