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IBS-ZINC04086306

 MMsINC code: MMs01879763
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C
InChI:   InChI=1/C21H25N3O3/c1-14(20(25)23-13-17-9-5-6-10-19(17)27-2)24-21(26)18-11-15-7-3-4-8-16(15)12-22-18/h3-10,14,18,22H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.79988  SlogP: 2.06337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308864  Sterimol/B1: 2.28816  Sterimol/B2: 3.08682  Sterimol/B3: 5.05708
  Sterimol/B4: 6.5517  Sterimol/L: 20.8379 
 
 Surface and Volume Properties
  Accessible surface: 676.29  Positive charged surface: 454.183  Negative charged surface: 222.107  Volume: 363
  Hydrophobic surface: 547.275  Hydrophilic surface: 129.015
 
 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.