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PUBCHEM-ZINC06694687

 MMsINC code: MMs03842833
Type: Neutral
Formula: C24H23N3O2
SMILES:   OCCn1c2c(nc1CC(NC(=O)c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C24H23N3O2/c28-16-15-27-22-14-8-7-13-20(22)25-23(27)17-21(18-9-3-1-4-10-18)26-24(29)19-11-5-2-6-12-19/h1-14,21,28H,15-17H2,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.07127  SlogP: 4.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931431  Sterimol/B1: 2.50587  Sterimol/B2: 2.9317  Sterimol/B3: 4.77427
  Sterimol/B4: 10.1348  Sterimol/L: 18.0511 
 
 Surface and Volume Properties
  Accessible surface: 656.972  Positive charged surface: 392.283  Negative charged surface: 264.69  Volume: 382.5
  Hydrophobic surface: 560.876  Hydrophilic surface: 96.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.