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ENAMINE-ZINC03420527

MMsINC code: MMs01431661

Type: Neutral
Formula: C23H27N5OS
SMILES:   s1c2nc(nc(NCCc3c4c([nH]c3)cccc4)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C23H27N5OS/c1-15-16(2)30-23-21(15)22(26-20(27-23)14-28-9-11-29-12-10-28)24-8-7-17-13-25-19-6-4-3-5-18(17)19/h3-6,13,25H,7-12,14H2,1-2H3,(H,24,26,27)

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Potential Energy
Epot(MMFF94)=110.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.24827  SlogP: 4.54261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108729  Sterimol/B1: 3.51189  Sterimol/B2: 4.02275  Sterimol/B3: 5.06659
  Sterimol/B4: 11.5169  Sterimol/L: 16.5032 
 
 Surface and Volume Properties
  Accessible surface: 727.104  Positive charged surface: 498.472  Negative charged surface: 218.726  Volume: 407.5
  Hydrophobic surface: 620.298  Hydrophilic surface: 106.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0

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Ions/Tautomers related molecules


MMs01431662
ENAMINE-ZINC03420527