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NCID-ZINC01605739

 MMsINC code: MMs02257914
Type: Ionized
Formula: C24H26FN4O3+
SMILES:   Fc1cc2c([nH]cc2CC([NH3+])C(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=
O)cc1
InChI:   InChI=1/C24H25FN4O3/c1-2-32-24(31)22(10-15-13-27-20-6-4-3-5-17(15)20)29-23(30)19(26)9-14-12-28-21-8-7-16(25)11-18(14)21/h3-8,11-13,19,22,27-28H,2,9-10,26H2,1H3,(H,29,30)/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -4.69898  SlogP: 2.23184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114859  Sterimol/B1: 3.54507  Sterimol/B2: 4.4758  Sterimol/B3: 4.71428
  Sterimol/B4: 7.34534  Sterimol/L: 18.0331 
 
 Surface and Volume Properties
  Accessible surface: 690.389  Positive charged surface: 449.065  Negative charged surface: 234.647  Volume: 417.375
  Hydrophobic surface: 474.603  Hydrophilic surface: 215.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02257913
NCID-ZINC01605739