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ANALYTICONDISCOVERY-ZINC03842057

 MMsINC code: MMs00028844
Type: Neutral
Formula: C28H27FN4O2
SMILES:   Fc1ccc(cc1)C(=O)NC1=CC=C2N(CC3CC2CN(C3)Cc2c3c(n(c2)C)cccc3)C
1=O
InChI:   InChI=1/C28H27FN4O2/c1-31-15-21(23-4-2-3-5-26(23)31)17-32-13-18-12-20(16-32)25-11-10-24(28(35)33(25)14-18)30-27(34)19-6-8-22(29)9-7-19/h2-11,15,18,20H,12-14,16-17H2,1H3,(H,30,34)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.548 g/mol  logS: -5.36611  SlogP: 4.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11647  Sterimol/B1: 2.56988  Sterimol/B2: 3.07296  Sterimol/B3: 5.50026
  Sterimol/B4: 9.97331  Sterimol/L: 17.1531 
 
 Surface and Volume Properties
  Accessible surface: 705.234  Positive charged surface: 467.609  Negative charged surface: 234.833  Volume: 445
  Hydrophobic surface: 641.433  Hydrophilic surface: 63.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs00028845
ANALYTICONDISCOVERY-ZINC03842057