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NCID-ZINC05597122

 MMsINC code: MMs02478770
Type: Tautomer
Formula: C26H26N2O4
SMILES:   O(C(=O)C1c2[nH]c3c(c2CCC1/2c1c(N\C\2=C\C(OCC)=O)cccc1)cccc3)
CC
InChI:   InChI=1/C26H26N2O4/c1-3-31-22(29)15-21-26(18-10-6-8-12-20(18)27-21)14-13-17-16-9-5-7-11-19(16)28-24(17)23(26)25(30)32-4-2/h5-12,15,23,27-28H,3-4,13-14H2,1-2H3/b21-15+/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=329523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -5.68885  SlogP: 4.57127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145892  Sterimol/B1: 2.64101  Sterimol/B2: 4.15219  Sterimol/B3: 6.20245
  Sterimol/B4: 6.66421  Sterimol/L: 15.0364 
 
 Surface and Volume Properties
  Accessible surface: 630.91  Positive charged surface: 433.827  Negative charged surface: 194.083  Volume: 403.875
  Hydrophobic surface: 506.423  Hydrophilic surface: 124.487
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478769
NCID-ZINC05597122