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IBS-ZINC06661665

 MMsINC code: MMs01962079
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(c2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1CCCO)C
InChI:   InChI=1/C22H23N3O3/c1-14-8-9-19-16(12-14)17(21(27)24(19)2)13-20-23-18-7-4-3-6-15(18)22(28)25(20)10-5-11-26/h3-4,6-9,12,17,26H,5,10-11,13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.3894  SlogP: 3.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176914  Sterimol/B1: 2.4748  Sterimol/B2: 6.18941  Sterimol/B3: 6.47483
  Sterimol/B4: 7.16256  Sterimol/L: 16.232 
 
 Surface and Volume Properties
  Accessible surface: 640.37  Positive charged surface: 434.593  Negative charged surface: 205.777  Volume: 363.875
  Hydrophobic surface: 529.414  Hydrophilic surface: 110.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.