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IBS-ZINC03984855

 MMsINC code: MMs01873054
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)NC(=O)C1C1NCCc2c1cccc2
InChI:   InChI=1/C21H21N3O3/c25-19-17(18-16-9-5-4-8-15(16)10-12-22-18)20(26)24(21(27)23-19)13-11-14-6-2-1-3-7-14/h1-9,17-18,22H,10-13H2,(H,23,25,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.72636  SlogP: 1.90614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812724  Sterimol/B1: 3.3482  Sterimol/B2: 3.87461  Sterimol/B3: 3.98888
  Sterimol/B4: 4.73846  Sterimol/L: 18.4279 
 
 Surface and Volume Properties
  Accessible surface: 589.144  Positive charged surface: 363.167  Negative charged surface: 225.976  Volume: 341.25
  Hydrophobic surface: 472.185  Hydrophilic surface: 116.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.