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PUBCHEM-ZINC06869465

 MMsINC code: MMs03883539
Type: Ionized
Formula: C23H28N3O4+
SMILES:   Oc1ccc(cc1)C\1N(CCC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,20,27-28H,3-5,14-15H2,1-2H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.9722  SlogP: 1.6192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204245  Sterimol/B1: 3.01035  Sterimol/B2: 5.21328  Sterimol/B3: 5.65505
  Sterimol/B4: 8.21479  Sterimol/L: 15.3478 
 
 Surface and Volume Properties
  Accessible surface: 692.432  Positive charged surface: 476.259  Negative charged surface: 216.173  Volume: 408.5
  Hydrophobic surface: 447.615  Hydrophilic surface: 244.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03883530
PUBCHEM-ZINC06869465