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ASINEX-ZINC00812936

 MMsINC code: MMs00176334
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c1-2-31-21-14-12-19(13-15-21)27-26-24(28-22-10-6-7-11-23(22)29-27)16-20(17-25(26)30)18-8-4-3-5-9-18/h3-15,20,27-29H,2,16-17H2,1H3/t20-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.80105  SlogP: 6.1603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159509  Sterimol/B1: 2.49664  Sterimol/B2: 3.364  Sterimol/B3: 6.23937
  Sterimol/B4: 8.86666  Sterimol/L: 18.1008 
 
 Surface and Volume Properties
  Accessible surface: 687.376  Positive charged surface: 454.343  Negative charged surface: 233.033  Volume: 405.875
  Hydrophobic surface: 587.273  Hydrophilic surface: 100.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.