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ASINEX-ZINC04909767

 MMsINC code: MMs00403197
Type: Ionized
Formula: C20H26N3O2S+
SMILES:   s1cccc1CNC(=O)C[NH+]1CCC(NC(=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C20H25N3O2S/c1-15-4-6-16(7-5-15)20(25)22-17-8-10-23(11-9-17)14-19(24)21-13-18-3-2-12-26-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.17795  SlogP: 1.41642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427609  Sterimol/B1: 2.98039  Sterimol/B2: 3.28306  Sterimol/B3: 4.80625
  Sterimol/B4: 5.73623  Sterimol/L: 22.96 
 
 Surface and Volume Properties
  Accessible surface: 690.604  Positive charged surface: 437.515  Negative charged surface: 253.089  Volume: 369.5
  Hydrophobic surface: 581.816  Hydrophilic surface: 108.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00403196
ASINEX-ZINC04909767