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ASINEX-ZINC01330365

 MMsINC code: MMs00237223
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1CCCC1CNc1n2c(nc1C1=Cc3cc(OCC)ccc3NC1=O)C(=CC=C2)C
InChI:   InChI=1/C24H26N4O3/c1-3-30-17-8-9-20-16(12-17)13-19(24(29)26-20)21-23(25-14-18-7-5-11-31-18)28-10-4-6-15(2)22(28)27-21/h4,6,8-10,12-13,18,25H,3,5,7,11,14H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.57372  SlogP: 4.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226595  Sterimol/B1: 2.60821  Sterimol/B2: 3.94382  Sterimol/B3: 6.29718
  Sterimol/B4: 7.54853  Sterimol/L: 18.6904 
 
 Surface and Volume Properties
  Accessible surface: 715.657  Positive charged surface: 485.496  Negative charged surface: 230.161  Volume: 400.875
  Hydrophobic surface: 601.629  Hydrophilic surface: 114.028
 
 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.