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ASINEX-ZINC04047755

 MMsINC code: MMs00298502
Type: Tautomer
Formula: C26H26N2O3
SMILES:   O=C1C2C(N=C(C)C(C(OC)=O)C2c2cc3c4c(n(c3cc2)CC)cccc4)=CCC1
InChI:   InChI=1/C26H26N2O3/c1-4-28-20-10-6-5-8-17(20)18-14-16(12-13-21(18)28)24-23(26(30)31-3)15(2)27-19-9-7-11-22(29)25(19)24/h5-6,8-10,12-14,23-25H,4,7,11H2,1-3H3/t23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -4.97112  SlogP: 5.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228371  Sterimol/B1: 2.27  Sterimol/B2: 5.05325  Sterimol/B3: 5.48554
  Sterimol/B4: 8.49067  Sterimol/L: 16.8221 
 
 Surface and Volume Properties
  Accessible surface: 667.274  Positive charged surface: 438.286  Negative charged surface: 220.629  Volume: 406.125
  Hydrophobic surface: 567.039  Hydrophilic surface: 100.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00298499
ASINEX-ZINC04047755