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NIH-ZINC04034553

 MMsINC code: MMs02527379
Type: Ionized
Formula: C25H28FN4O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(OCc2ccccc2)=O)c2cccnc2)cc1
InChI:   InChI=1/C25H27FN4O2/c26-22-8-10-23(11-9-22)29-13-15-30(16-14-29)24(21-7-4-12-27-17-21)18-28-25(31)32-19-20-5-2-1-3-6-20/h1-12,17,24H,13-16,18-19H2,(H,28,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.523 g/mol  logS: -4.15666  SlogP: 2.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448881  Sterimol/B1: 2.22114  Sterimol/B2: 3.58497  Sterimol/B3: 5.33207
  Sterimol/B4: 7.22093  Sterimol/L: 22.4479 
 
 Surface and Volume Properties
  Accessible surface: 748.871  Positive charged surface: 493.678  Negative charged surface: 255.193  Volume: 431.125
  Hydrophobic surface: 653.767  Hydrophilic surface: 95.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02527378
NIH-ZINC04034553