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ASINEX-ZINC02455630

 MMsINC code: MMs00271770
Type: Tautomer
Formula: C25H32N2O3
SMILES:   O(C(=O)C1C(C2C(=NC1=C)CCCC2=O)c1ccc(N(C)C)cc1)C1CCCCC1
InChI:   InChI=1/C25H32N2O3/c1-16-22(25(29)30-19-8-5-4-6-9-19)23(17-12-14-18(15-13-17)27(2)3)24-20(26-16)10-7-11-21(24)28/h12-15,19,22-24H,1,4-11H2,2-3H3/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.19669  SlogP: 4.6658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117256  Sterimol/B1: 3.13327  Sterimol/B2: 3.2775  Sterimol/B3: 4.17179
  Sterimol/B4: 11.0763  Sterimol/L: 15.5267 
 
 Surface and Volume Properties
  Accessible surface: 697.505  Positive charged surface: 534.889  Negative charged surface: 162.617  Volume: 413.625
  Hydrophobic surface: 618.996  Hydrophilic surface: 78.509
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00271767
ASINEX-ZINC02455630