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ASINEX-ZINC02051504

 MMsINC code: MMs00261119
Type: Neutral
Formula: C25H26N3S+
SMILES:   S(CC[NH+]1CCCCC1)c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C25H25N3S/c26-19-23-22(20-10-4-1-5-11-20)18-24(21-12-6-2-7-13-21)27-25(23)29-17-16-28-14-8-3-9-15-28/h1-2,4-7,10-13,18H,3,8-9,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.57 g/mol  logS: -7.25954  SlogP: 4.44818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525619  Sterimol/B1: 3.42756  Sterimol/B2: 3.74207  Sterimol/B3: 4.35411
  Sterimol/B4: 9.31939  Sterimol/L: 19.1814 
 
 Surface and Volume Properties
  Accessible surface: 725.636  Positive charged surface: 456.208  Negative charged surface: 264.654  Volume: 412.875
  Hydrophobic surface: 603.868  Hydrophilic surface: 121.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00261120
ASINEX-ZINC02051504