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ASINEX-ZINC04742009

 MMsINC code: MMs00368815
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(CC)c1cc(ccc1O)C1n2c3c(nc2NC(C)=C1C(OC)=O)cccc3
InChI:   InChI=1/C21H21N3O4/c1-4-28-17-11-13(9-10-16(17)25)19-18(20(26)27-3)12(2)22-21-23-14-7-5-6-8-15(14)24(19)21/h5-11,19,25H,4H2,1-3H3,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.02566  SlogP: 3.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22399  Sterimol/B1: 3.11828  Sterimol/B2: 5.23313  Sterimol/B3: 6.21202
  Sterimol/B4: 8.3732  Sterimol/L: 13.9212 
 
 Surface and Volume Properties
  Accessible surface: 619.702  Positive charged surface: 408.404  Negative charged surface: 211.298  Volume: 355
  Hydrophobic surface: 458.322  Hydrophilic surface: 161.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.