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ENAMINE-ZINC06937704

 MMsINC code: MMs01713943
Type: Neutral
Formula: C22H30N5S+
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCC[NH+](CC)CC)-c1cccnc1
InChI:   InChI=1/C22H29N5S/c1-3-27(4-2)14-8-13-24-21-19-17-10-5-6-11-18(17)28-22(19)26-20(25-21)16-9-7-12-23-15-16/h7,9,12,15H,3-6,8,10-11,13-14H2,1-2H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.583 g/mol  logS: -5.90641  SlogP: 3.35874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476073  Sterimol/B1: 2.14116  Sterimol/B2: 5.60022  Sterimol/B3: 7.01809
  Sterimol/B4: 9.14853  Sterimol/L: 16.6012 
 
 Surface and Volume Properties
  Accessible surface: 710.387  Positive charged surface: 529.286  Negative charged surface: 170.336  Volume: 403.25
  Hydrophobic surface: 584.205  Hydrophilic surface: 126.182
 
 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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Ions/Tautomers related molecules


MMs01713944
ENAMINE-ZINC06937704