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PUBCHEM-ZINC06079814

 MMsINC code: MMs03532410
Type: Ionized
Formula: C22H24N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2ccncc2)\C(=O)C1=O)c1cc(O)ccc
1
InChI:   InChI=1/C22H23N3O5/c26-17-3-1-2-16(14-17)19-18(20(27)15-4-6-23-7-5-15)21(28)22(29)25(19)9-8-24-10-12-30-13-11-24/h1-7,14,19,26-27H,8-13H2/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -2.40749  SlogP: 0.2195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14865  Sterimol/B1: 2.558  Sterimol/B2: 4.11579  Sterimol/B3: 7.08107
  Sterimol/B4: 7.46717  Sterimol/L: 15.5808 
 
 Surface and Volume Properties
  Accessible surface: 631.32  Positive charged surface: 451.645  Negative charged surface: 179.675  Volume: 387.375
  Hydrophobic surface: 417.814  Hydrophilic surface: 213.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs03532403
PUBCHEM-ZINC06079814