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CHEMDIV-ZINC05008317

 MMsINC code: MMs00978483
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S(CC(=O)NCCCN1CCN(CC1)CCC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H32N4O2S/c1-3-10-25-12-14-26(15-13-25)11-6-9-23-21(27)17-29-20-16-22(28)24(2)19-8-5-4-7-18(19)20/h4-5,7-8,16H,3,6,9-15,17H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.01457  SlogP: 2.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139458  Sterimol/B1: 2.66244  Sterimol/B2: 3.00226  Sterimol/B3: 4.08771
  Sterimol/B4: 6.75236  Sterimol/L: 24.466 
 
 Surface and Volume Properties
  Accessible surface: 750.643  Positive charged surface: 561.044  Negative charged surface: 189.599  Volume: 416.5
  Hydrophobic surface: 604.744  Hydrophilic surface: 145.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00978484
CHEMDIV-ZINC05008317