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PUBCHEM-ZINC05839644

 MMsINC code: MMs03410013
Type: Ionized
Formula: C23H29N2O4+
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C23H28N2O4/c1-4-25(5-2)12-8-9-14(3)24-17-13-18(26)19-20(23(17)29)22(28)16-11-7-6-10-15(16)21(19)27/h6-7,10-11,13-14,24,26,29H,4-5,8-9,12H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -4.21623  SlogP: 2.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825949  Sterimol/B1: 2.57399  Sterimol/B2: 5.32692  Sterimol/B3: 5.44165
  Sterimol/B4: 6.13464  Sterimol/L: 19.6424 
 
 Surface and Volume Properties
  Accessible surface: 693.781  Positive charged surface: 475.522  Negative charged surface: 218.259  Volume: 393.875
  Hydrophobic surface: 485.366  Hydrophilic surface: 208.415
 
 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:


MMs03410012
PUBCHEM-ZINC05839644