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PUBCHEM-ZINC06579864

 MMsINC code: MMs03806768
Type: Ionized
Formula: C21H28FN4O4+
SMILES:   FC1CC(OC1CO)N1C=C(CN2CC[NH+](CC2)Cc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C21H27FN4O4/c22-17-10-19(30-18(17)14-27)26-13-16(20(28)23-21(26)29)12-25-8-6-24(7-9-25)11-15-4-2-1-3-5-15/h1-5,13,17-19,27H,6-12,14H2,(H,23,28,29)/p+1/t17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=47.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -2.49991  SlogP: -0.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637701  Sterimol/B1: 2.79371  Sterimol/B2: 4.1567  Sterimol/B3: 4.34123
  Sterimol/B4: 7.01755  Sterimol/L: 19.6618 
 
 Surface and Volume Properties
  Accessible surface: 694.685  Positive charged surface: 482.198  Negative charged surface: 212.487  Volume: 391.875
  Hydrophobic surface: 488.704  Hydrophilic surface: 205.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03806767
PUBCHEM-ZINC06579864