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CHEMDIV-ZINC04767665

 MMsINC code: MMs00952962
Type: Ionized
Formula: C26H27FN5O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)C=2C=3N(C=CC=2)C(=O)c2c(N=3)cc
cc2)cc1
InChI:   InChI=1/C26H26FN5O2/c27-19-8-10-20(11-9-19)31-17-15-30(16-18-31)13-4-12-28-25(33)22-6-3-14-32-24(22)29-23-7-2-1-5-21(23)26(32)34/h1-3,5-11,14H,4,12-13,15-18H2,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.533 g/mol  logS: -5.43569  SlogP: 1.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349184  Sterimol/B1: 2.52655  Sterimol/B2: 2.89955  Sterimol/B3: 4.97483
  Sterimol/B4: 9.46213  Sterimol/L: 22.3297 
 
 Surface and Volume Properties
  Accessible surface: 767.946  Positive charged surface: 489.369  Negative charged surface: 278.577  Volume: 440
  Hydrophobic surface: 649.338  Hydrophilic surface: 118.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00952961
CHEMDIV-ZINC04767665