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IBS-ZINC04337686

 MMsINC code: MMs01885144
Type: Ionized
Formula: C20H26N3O5+
SMILES:   O(C(=O)C1CCC[NH+](C1)CC(=O)Nc1c2c([nH]c1C(OC)=O)cccc2)CC
InChI:   InChI=1/C20H25N3O5/c1-3-28-19(25)13-7-6-10-23(11-13)12-16(24)22-17-14-8-4-5-9-15(14)21-18(17)20(26)27-2/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3,(H,22,24)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.32926  SlogP: 0.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497994  Sterimol/B1: 2.67814  Sterimol/B2: 5.69223  Sterimol/B3: 5.8175
  Sterimol/B4: 6.51827  Sterimol/L: 19.693 
 
 Surface and Volume Properties
  Accessible surface: 694.526  Positive charged surface: 505.148  Negative charged surface: 183.707  Volume: 369.625
  Hydrophobic surface: 541.654  Hydrophilic surface: 152.872
 
 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:


MMs01885143
IBS-ZINC04337686