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ENAMINE-ZINC06646866

 MMsINC code: MMs01689307
Type: Ionized
Formula: C21H27N4OS+
SMILES:   s1c2ncnc(NCC([NH+]3CCCC3)c3ccccc3OC)c2c(C)c1C
InChI:   InChI=1/C21H26N4OS/c1-14-15(2)27-21-19(14)20(23-13-24-21)22-12-17(25-10-6-7-11-25)16-8-4-5-9-18(16)26-3/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3,(H,22,23,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.54 g/mol  logS: -5.37841  SlogP: 3.24414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174548  Sterimol/B1: 2.9424  Sterimol/B2: 4.3307  Sterimol/B3: 5.78546
  Sterimol/B4: 7.42959  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 632.379  Positive charged surface: 451.134  Negative charged surface: 177.53  Volume: 382.125
  Hydrophobic surface: 557.052  Hydrophilic surface: 75.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01689306
ENAMINE-ZINC06646866