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ASINEX-ZINC02734860

 MMsINC code: MMs00277043
Type: Neutral
Formula: C26H28FN3
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C26H28FN3/c1-2-30-25-9-4-3-8-23(25)24-17-21(10-11-26(24)30)19-29-14-12-28(13-15-29)18-20-6-5-7-22(27)16-20/h3-11,16-17H,2,12-15,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.529 g/mol  logS: -5.72374  SlogP: 6.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107305  Sterimol/B1: 2.14291  Sterimol/B2: 5.13119  Sterimol/B3: 6.19219
  Sterimol/B4: 6.65689  Sterimol/L: 16.9629 
 
 Surface and Volume Properties
  Accessible surface: 703.539  Positive charged surface: 452.607  Negative charged surface: 240.028  Volume: 409.875
  Hydrophobic surface: 665.884  Hydrophilic surface: 37.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00277044
ASINEX-ZINC02734860