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NIH-ZINC04040194

 MMsINC code: MMs02528593
Type: Ionized
Formula: C24H29N4O6+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2c(C)c([nH]c2C)C(OC)=O)\C(=O)
C1=O)c1cccnc1
InChI:   InChI=1/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,29H,7-12H2,1-3H3/p+1/b21-18-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.518 g/mol  logS: -2.22117  SlogP: 0.24544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167709  Sterimol/B1: 2.05457  Sterimol/B2: 5.86884  Sterimol/B3: 6.45908
  Sterimol/B4: 7.86192  Sterimol/L: 16.8354 
 
 Surface and Volume Properties
  Accessible surface: 704.004  Positive charged surface: 520.892  Negative charged surface: 183.112  Volume: 443.375
  Hydrophobic surface: 491.561  Hydrophilic surface: 212.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02528589
NIH-ZINC04040194