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NANOSIN-ZINC01511442

 MMsINC code: MMs02196998
Type: Neutral
Formula: C23H28N4O5
SMILES:   O=C1N(C(N(O)C(=O)Nc2ccccc2C)C(N1CC(OC)=O)(C)C)c1ccccc1C
InChI:   InChI=1/C23H28N4O5/c1-15-10-6-8-12-17(15)24-21(29)27(31)20-23(3,4)25(14-19(28)32-5)22(30)26(20)18-13-9-7-11-16(18)2/h6-13,20,31H,14H2,1-5H3,(H,24,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -4.27035  SlogP: 3.74644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.347558  Sterimol/B1: 3.33608  Sterimol/B2: 5.80397  Sterimol/B3: 7.10701
  Sterimol/B4: 7.48602  Sterimol/L: 13.1918 
 
 Surface and Volume Properties
  Accessible surface: 661.077  Positive charged surface: 425.265  Negative charged surface: 235.812  Volume: 416.25
  Hydrophobic surface: 540.346  Hydrophilic surface: 120.731
 
 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.