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CHEMBRIDGE-ZINC04820195

 MMsINC code: MMs00792436
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(c
c1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/p+1/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.58761  SlogP: 2.05542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853494  Sterimol/B1: 2.14886  Sterimol/B2: 3.08612  Sterimol/B3: 4.72181
  Sterimol/B4: 11.9987  Sterimol/L: 17.7257 
 
 Surface and Volume Properties
  Accessible surface: 717.896  Positive charged surface: 518.775  Negative charged surface: 199.121  Volume: 416.25
  Hydrophobic surface: 533.567  Hydrophilic surface: 184.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00792430
CHEMBRIDGE-ZINC04820195