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IBS-ZINC02423229

 MMsINC code: MMs01859185
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCCCC1C)-c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O2/c1-15-8-7-10-17(14-15)20-23-21(27-24-20)18-11-3-4-12-19(18)22(26)25-13-6-5-9-16(25)2/h3-4,7-8,10-12,14,16H,5-6,9,13H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=123.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -7.63299  SlogP: 4.72662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722415  Sterimol/B1: 3.1541  Sterimol/B2: 4.0443  Sterimol/B3: 4.21696
  Sterimol/B4: 9.04213  Sterimol/L: 15.6126 
 
 Surface and Volume Properties
  Accessible surface: 632.098  Positive charged surface: 399.103  Negative charged surface: 232.995  Volume: 354.375
  Hydrophobic surface: 560.709  Hydrophilic surface: 71.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.