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IBS-ZINC02279497

 MMsINC code: MMs01822603
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1c2c(ncnc2NCCN(CC)CC)c2c3c(CCCC3)c(nc12)-c1occc1
InChI:   InChI=1/C23H27N5OS/c1-3-28(4-2)12-11-24-22-21-20(25-14-26-22)18-15-8-5-6-9-16(15)19(27-23(18)30-21)17-10-7-13-29-17/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=85.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -7.29546  SlogP: 5.13194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256289  Sterimol/B1: 2.19688  Sterimol/B2: 4.1623  Sterimol/B3: 5.20292
  Sterimol/B4: 7.45342  Sterimol/L: 20.4007 
 
 Surface and Volume Properties
  Accessible surface: 718.297  Positive charged surface: 499.466  Negative charged surface: 214.173  Volume: 406.75
  Hydrophobic surface: 573.029  Hydrophilic surface: 145.268
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01822604
IBS-ZINC02279497