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PUBCHEM-ZINC06778475

 MMsINC code: MMs03858642
Type: Ionized
Formula: C21H27N4O4+
SMILES:   o1cc(nc1CC[NH3+])C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C21H26N4O4/c1-2-3-10-28-21(27)17(11-14-12-23-16-7-5-4-6-15(14)16)25-20(26)18-13-29-19(24-18)8-9-22/h4-7,12-13,17,23H,2-3,8-11,22H2,1H3,(H,25,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.60392  SlogP: 1.62464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906741  Sterimol/B1: 3.64045  Sterimol/B2: 4.28215  Sterimol/B3: 5.36863
  Sterimol/B4: 7.3838  Sterimol/L: 18.5735 
 
 Surface and Volume Properties
  Accessible surface: 724.629  Positive charged surface: 504.718  Negative charged surface: 216.618  Volume: 391.25
  Hydrophobic surface: 487.788  Hydrophilic surface: 236.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03858641
PUBCHEM-ZINC06778475