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PUBCHEM-ZINC06380184

 MMsINC code: MMs03693883
Type: Ionized
Formula: C25H31N2O4+
SMILES:   Oc1cc(ccc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1
C)C
InChI:   InChI=1/C25H30N2O4/c1-5-26(6-2)12-13-27-22(18-8-7-9-19(28)15-18)21(24(30)25(27)31)23(29)20-14-16(3)10-11-17(20)4/h7-11,14-15,22,28-29H,5-6,12-13H2,1-4H3/p+1/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.97641  SlogP: 2.45094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0981123  Sterimol/B1: 4.12268  Sterimol/B2: 4.13351  Sterimol/B3: 6.25352
  Sterimol/B4: 7.00059  Sterimol/L: 17.4505 
 
 Surface and Volume Properties
  Accessible surface: 729.764  Positive charged surface: 481.08  Negative charged surface: 248.684  Volume: 432.125
  Hydrophobic surface: 531.395  Hydrophilic surface: 198.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03693877
PUBCHEM-ZINC06380184