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IBS-ZINC02279497

 MMsINC code: MMs01822604
Type: Ionized
Formula: C23H28N5OS+
SMILES:   s1c2c(ncnc2NCC[NH+](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)/p+1

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Potential Energy
Epot(MMFF94)=58.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -7.27107  SlogP: 3.71484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304017  Sterimol/B1: 1.969  Sterimol/B2: 5.04996  Sterimol/B3: 5.56702
  Sterimol/B4: 7.06599  Sterimol/L: 20.0875 
 
 Surface and Volume Properties
  Accessible surface: 723.563  Positive charged surface: 515.389  Negative charged surface: 202.707  Volume: 414.875
  Hydrophobic surface: 566.413  Hydrophilic surface: 157.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01822603
IBS-ZINC02279497