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PUBCHEM-ZINC05408614

 MMsINC code: MMs03259427
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccncc
1
InChI:   InChI=1/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,19,26H,4,12-13H2,1-3H3/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)=92.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.85555  SlogP: 1.142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123278  Sterimol/B1: 2.44162  Sterimol/B2: 4.04583  Sterimol/B3: 5.6312
  Sterimol/B4: 7.23359  Sterimol/L: 18.1696 
 
 Surface and Volume Properties
  Accessible surface: 682.61  Positive charged surface: 506.592  Negative charged surface: 176.018  Volume: 395.5
  Hydrophobic surface: 483.397  Hydrophilic surface: 199.213
 
 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:


MMs03259420
PUBCHEM-ZINC05408614