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CHEMSTAR-ZINC02455529

 MMsINC code: MMs01081289
Type: Tautomer
Formula: C27H36N2O3
SMILES:   O(C(=O)C1C(C2C(N=C1C)=CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)C1CCCCC1
InChI:   InChI=1/C27H36N2O3/c1-17-23(26(31)32-20-9-7-6-8-10-20)24(18-11-13-19(14-12-18)29(4)5)25-21(28-17)15-27(2,3)16-22(25)30/h11-15,20,23-25H,6-10,16H2,1-5H3/t23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.596 g/mol  logS: -5.04231  SlogP: 5.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11807  Sterimol/B1: 2.31605  Sterimol/B2: 4.56145  Sterimol/B3: 7.07396
  Sterimol/B4: 7.58742  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 721.586  Positive charged surface: 540.995  Negative charged surface: 180.592  Volume: 444.25
  Hydrophobic surface: 631.012  Hydrophilic surface: 90.574
 
 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: 1
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Parent related molecule:


MMs01081288
CHEMSTAR-ZINC02455529