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COMGENEX-ZINC04527968

 MMsINC code: MMs01145661
Type: Ionized
Formula: C18H25N2OS+
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C18H24N2OS/c1-18(2,3)19-12-17(21)20(14-16-10-7-11-22-16)13-15-8-5-4-6-9-15/h4-11,19H,12-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.477 g/mol  logS: -3.72377  SlogP: 3.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916988  Sterimol/B1: 2.26435  Sterimol/B2: 4.72852  Sterimol/B3: 4.92918
  Sterimol/B4: 8.75174  Sterimol/L: 14.6431 
 
 Surface and Volume Properties
  Accessible surface: 589.978  Positive charged surface: 356.844  Negative charged surface: 233.135  Volume: 334.125
  Hydrophobic surface: 492.484  Hydrophilic surface: 97.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01145660
COMGENEX-ZINC04527968