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CHEMDIV-ZINC06803894

 MMsINC code: MMs01031057
Type: Ionized
Formula: C24H34N3O2S+
SMILES:   s1cc(c2CCCCCc12)C(=O)NCCC[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H33N3O2S/c1-29-20-10-8-19(9-11-20)27-16-14-26(15-17-27)13-5-12-25-24(28)22-18-30-23-7-4-2-3-6-21(22)23/h8-11,18H,2-7,12-17H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.621 g/mol  logS: -4.78503  SlogP: 2.55054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032919  Sterimol/B1: 2.80224  Sterimol/B2: 4.11787  Sterimol/B3: 4.53829
  Sterimol/B4: 7.05912  Sterimol/L: 23.4246 
 
 Surface and Volume Properties
  Accessible surface: 759.234  Positive charged surface: 582.297  Negative charged surface: 176.937  Volume: 436.625
  Hydrophobic surface: 678.578  Hydrophilic surface: 80.656
 
 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:


MMs01031056
CHEMDIV-ZINC06803894