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CHEMBRIDGE-ZINC05016355

 MMsINC code: MMs00827223
Type: Neutral
Formula: C19H21N3O3
SMILES:   O=C1Nc2c(cccc2)C12NCC1C2C(=O)N(C2CCCCC2)C1=O
InChI:   InChI=1/C19H21N3O3/c23-16-12-10-20-19(13-8-4-5-9-14(13)21-18(19)25)15(12)17(24)22(16)11-6-2-1-3-7-11/h4-5,8-9,11-12,15,20H,1-3,6-7,10H2,(H,21,25)/t12-,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.21198  SlogP: 1.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110245  Sterimol/B1: 2.71748  Sterimol/B2: 4.33294  Sterimol/B3: 4.81696
  Sterimol/B4: 5.09842  Sterimol/L: 15.6943 
 
 Surface and Volume Properties
  Accessible surface: 539.961  Positive charged surface: 363.694  Negative charged surface: 176.267  Volume: 312.25
  Hydrophobic surface: 420.542  Hydrophilic surface: 119.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.