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IBS-ZINC05270892

 MMsINC code: MMs01936329
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ccc(cc1)C(C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C25H33N3O2/c1-16(2)13-23(25(30)27-21-11-9-18(10-12-21)17(3)4)28-24(29)22-14-19-7-5-6-8-20(19)15-26-22/h5-12,16-17,22-23,26H,13-15H2,1-4H3,(H,27,30)(H,28,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.54203  SlogP: 4.26027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660579  Sterimol/B1: 2.64381  Sterimol/B2: 2.83253  Sterimol/B3: 5.66723
  Sterimol/B4: 8.63321  Sterimol/L: 20.48 
 
 Surface and Volume Properties
  Accessible surface: 735.807  Positive charged surface: 493.341  Negative charged surface: 242.466  Volume: 425.125
  Hydrophobic surface: 573.175  Hydrophilic surface: 162.632
 
 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.