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IBS-ZINC06623782

 MMsINC code: MMs01957674
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(C)C
InChI:   InChI=1/C23H29N3O3/c1-15(2)21(23(28)25-14-18-10-6-7-11-20(18)29-3)26-22(27)19-12-16-8-4-5-9-17(16)13-24-19/h4-11,15,19,21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.20342  SlogP: 2.69947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508805  Sterimol/B1: 2.48365  Sterimol/B2: 3.5962  Sterimol/B3: 4.43711
  Sterimol/B4: 8.51764  Sterimol/L: 20.7373 
 
 Surface and Volume Properties
  Accessible surface: 706.763  Positive charged surface: 480.093  Negative charged surface: 226.67  Volume: 396.375
  Hydrophobic surface: 570.279  Hydrophilic surface: 136.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.