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PUBCHEM-ZINC04382660

 MMsINC code: MMs03118226
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H29N3O2/c1-4-5-8-12-24-23(27)15-19(18-9-6-7-10-21(18)28-3)20-16-25-22-14-17(2)11-13-26(20)22/h6-7,9-11,13-14,16,19H,4-5,8,12,15H2,1-3H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.44082  SlogP: 4.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106127  Sterimol/B1: 4.20957  Sterimol/B2: 4.90957  Sterimol/B3: 4.93228
  Sterimol/B4: 8.56121  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 711.739  Positive charged surface: 517.64  Negative charged surface: 194.099  Volume: 394.75
  Hydrophobic surface: 634.913  Hydrophilic surface: 76.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.