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CHEMDIV-ZINC06841345

 MMsINC code: MMs01046016
Type: Ionized
Formula: C20H31N5O2S+2
SMILES:   s1c2N=C3N(CCC3)C(=O)c2c(C)c1C(=O)NCCC[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C20H29N5O2S/c1-3-23-10-12-24(13-11-23)8-5-7-21-18(26)17-14(2)16-19(28-17)22-15-6-4-9-25(15)20(16)27/h3-13H2,1-2H3,(H,21,26)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.567 g/mol  logS: -3.16734  SlogP: -0.74068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615791  Sterimol/B1: 2.21044  Sterimol/B2: 4.39387  Sterimol/B3: 5.06984
  Sterimol/B4: 7.90325  Sterimol/L: 21.1871 
 
 Surface and Volume Properties
  Accessible surface: 710.523  Positive charged surface: 541.663  Negative charged surface: 168.86  Volume: 394.875
  Hydrophobic surface: 547.162  Hydrophilic surface: 163.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01046015
CHEMDIV-ZINC06841345