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MAYBRIDGE-ZINC04299579

 MMsINC code: MMs02163369
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1cc(c2c1ncnc2N1CCC(NC2CCCCC2O)CC1)-c1ccccc1
InChI:   InChI=1/C23H28N4OS/c28-20-9-5-4-8-19(20)26-17-10-12-27(13-11-17)22-21-18(16-6-2-1-3-7-16)14-29-23(21)25-15-24-22/h1-3,6-7,14-15,17,19-20,26,28H,4-5,8-13H2/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=112.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.29042  SlogP: 4.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814632  Sterimol/B1: 2.26328  Sterimol/B2: 3.41574  Sterimol/B3: 4.01436
  Sterimol/B4: 9.74033  Sterimol/L: 17.648 
 
 Surface and Volume Properties
  Accessible surface: 639.538  Positive charged surface: 441.788  Negative charged surface: 194.031  Volume: 397.375
  Hydrophobic surface: 516.072  Hydrophilic surface: 123.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02163370
MAYBRIDGE-ZINC04299579