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CHEMDIV-ZINC06803888

 MMsINC code: MMs01031048
Type: Ionized
Formula: C23H32N3O2S+
SMILES:   s1cc(c2CCCCc12)C(=O)NCCC[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H31N3O2S/c1-28-19-9-7-18(8-10-19)26-15-13-25(14-16-26)12-4-11-24-23(27)21-17-29-22-6-3-2-5-20(21)22/h7-10,17H,2-6,11-16H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -4.26981  SlogP: 2.16044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275148  Sterimol/B1: 2.84646  Sterimol/B2: 3.62014  Sterimol/B3: 4.13731
  Sterimol/B4: 6.83711  Sterimol/L: 23.2638 
 
 Surface and Volume Properties
  Accessible surface: 746.091  Positive charged surface: 566.771  Negative charged surface: 179.321  Volume: 418.625
  Hydrophobic surface: 662.405  Hydrophilic surface: 83.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01031047
CHEMDIV-ZINC06803888