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IBS-ZINC02233385

 MMsINC code: MMs01811032
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C(=O)CNc1nc(c2cc(ccc2n1)C)-c1ccccc1)CCCC
InChI:   InChI=1/C21H23N3O2/c1-3-4-12-26-19(25)14-22-21-23-18-11-10-15(2)13-17(18)20(24-21)16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=60.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -6.85409  SlogP: 4.36042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0146415  Sterimol/B1: 2.90404  Sterimol/B2: 2.99546  Sterimol/B3: 5.64941
  Sterimol/B4: 6.44093  Sterimol/L: 20.0457 
 
 Surface and Volume Properties
  Accessible surface: 676.478  Positive charged surface: 445.623  Negative charged surface: 222.263  Volume: 351.625
  Hydrophobic surface: 549.919  Hydrophilic surface: 126.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.