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IBS-ZINC00703019

 MMsINC code: MMs01757045
Type: Ionized
Formula: C24H24N3O5+
SMILES:   o1c2c(cc1C(=O)C=1C(N(CC[NH+]3CCOCC3)C(=O)C=1O)c1cccnc1)cccc2
InChI:   InChI=1/C24H23N3O5/c28-22(19-14-16-4-1-2-6-18(16)32-19)20-21(17-5-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-31-13-11-26/h1-7,14-15,21,29H,8-13H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.472 g/mol  logS: -4.36769  SlogP: 1.4167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137057  Sterimol/B1: 3.38372  Sterimol/B2: 4.09325  Sterimol/B3: 6.64093
  Sterimol/B4: 7.32526  Sterimol/L: 18.2532 
 
 Surface and Volume Properties
  Accessible surface: 686.011  Positive charged surface: 463.56  Negative charged surface: 217.444  Volume: 407.125
  Hydrophobic surface: 526.362  Hydrophilic surface: 159.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01757040
IBS-ZINC00703019