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PUBCHEM-ZINC05799209

 MMsINC code: MMs03390923
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccc(cc1)C(C
)C
InChI:   InChI=1/C25H30N2O4/c1-16(2)17-9-11-18(12-10-17)22-21(23(28)19-7-6-8-20(15-19)31-5)24(29)25(30)27(22)14-13-26(3)4/h6-12,15-16,21-22H,13-14H2,1-5H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -5.18918  SlogP: 2.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145745  Sterimol/B1: 3.02235  Sterimol/B2: 3.92234  Sterimol/B3: 6.37185
  Sterimol/B4: 11.4248  Sterimol/L: 17.1021 
 
 Surface and Volume Properties
  Accessible surface: 751.92  Positive charged surface: 528.25  Negative charged surface: 223.669  Volume: 435.25
  Hydrophobic surface: 561.781  Hydrophilic surface: 190.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03390922
PUBCHEM-ZINC05799209