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IBS-ZINC05323131

 MMsINC code: MMs01938949
Type: Neutral
Formula: C20H25N3O3
SMILES:   o1cccc1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(C)C
InChI:   InChI=1/C20H25N3O3/c1-13(2)18(20(25)22-12-16-8-5-9-26-16)23-19(24)17-10-14-6-3-4-7-15(14)11-21-17/h3-9,13,17-18,21H,10-12H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.90461  SlogP: 2.28387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450112  Sterimol/B1: 2.50548  Sterimol/B2: 2.70316  Sterimol/B3: 4.38271
  Sterimol/B4: 8.17684  Sterimol/L: 19.8632 
 
 Surface and Volume Properties
  Accessible surface: 640.564  Positive charged surface: 393.442  Negative charged surface: 247.122  Volume: 351.125
  Hydrophobic surface: 497.986  Hydrophilic surface: 142.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.