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ASINEX-ZINC01157130

 MMsINC code: MMs00229680
Type: Ionized
Formula: C25H30FN2O3+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1ccc(cc1)
C(C)C
InChI:   InChI=1/C25H29FN2O3/c1-16(2)17-6-8-18(9-7-17)22-21(23(29)19-10-12-20(26)13-11-19)24(30)25(31)28(22)15-5-14-27(3)4/h6-13,16,22,29H,5,14-15H2,1-4H3/p+1/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.524 g/mol  logS: -5.73721  SlogP: 3.0009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108359  Sterimol/B1: 2.47138  Sterimol/B2: 3.37489  Sterimol/B3: 4.93449
  Sterimol/B4: 10.6393  Sterimol/L: 18.2556 
 
 Surface and Volume Properties
  Accessible surface: 727.422  Positive charged surface: 508.842  Negative charged surface: 218.58  Volume: 430.125
  Hydrophobic surface: 535.81  Hydrophilic surface: 191.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00229673
ASINEX-ZINC01157130