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CHEMDIV-ZINC04767663

 MMsINC code: MMs00952959
Type: Neutral
Formula: C26H26FN5O2
SMILES:   Fc1ccc(N2CCN(CC2)CCCNC(=O)C=2C=CC=3N(C=2)C(=O)c2c(N=3)cccc2)
cc1
InChI:   InChI=1/C26H26FN5O2/c27-20-7-9-21(10-8-20)31-16-14-30(15-17-31)13-3-12-28-25(33)19-6-11-24-29-23-5-2-1-4-22(23)26(34)32(24)18-19/h1-2,4-11,18H,3,12-17H2,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.525 g/mol  logS: -5.46008  SlogP: 3.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142873  Sterimol/B1: 3.34994  Sterimol/B2: 3.53918  Sterimol/B3: 4.35386
  Sterimol/B4: 4.79501  Sterimol/L: 25.5785 
 
 Surface and Volume Properties
  Accessible surface: 760.35  Positive charged surface: 469.417  Negative charged surface: 290.933  Volume: 432.125
  Hydrophobic surface: 647.523  Hydrophilic surface: 112.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00952960
CHEMDIV-ZINC04767663