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IBS-ZINC04817728

 MMsINC code: MMs01898556
Type: Ionized
Formula: C26H31N2O3+
SMILES:   O=C1/C(=C(/O)\C=C\c2ccccc2)/C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1
)C
InChI:   InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,24,29H,4-5,17-18H2,1-3H3/p+1/b16-13+,23-22-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -5.37026  SlogP: 2.99312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0884771  Sterimol/B1: 2.39542  Sterimol/B2: 3.75844  Sterimol/B3: 6.50951
  Sterimol/B4: 8.73673  Sterimol/L: 18.9119 
 
 Surface and Volume Properties
  Accessible surface: 712.074  Positive charged surface: 465.203  Negative charged surface: 246.871  Volume: 438.125
  Hydrophobic surface: 549.422  Hydrophilic surface: 162.652
 
 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:


MMs01898551
IBS-ZINC04817728