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CHEMDIV-ZINC06797685

 MMsINC code: MMs01026154
Type: Ionized
Formula: C20H27N2OS+
SMILES:   s1cc(c2CCCCc12)C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2OS/c1-23-18-8-6-17(7-9-18)22-12-10-21(11-13-22)14-16-15-24-20-5-3-2-4-19(16)20/h6-9,15H,2-5,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.515 g/mol  logS: -3.89547  SlogP: 2.80694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597959  Sterimol/B1: 3.2215  Sterimol/B2: 3.82352  Sterimol/B3: 4.37585
  Sterimol/B4: 5.51389  Sterimol/L: 19.393 
 
 Surface and Volume Properties
  Accessible surface: 620.231  Positive charged surface: 468.853  Negative charged surface: 151.379  Volume: 352.625
  Hydrophobic surface: 583.882  Hydrophilic surface: 36.349
 
 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:


MMs01026153
CHEMDIV-ZINC06797685