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CHEMDIV-ZINC04757375

 MMsINC code: MMs00947268
Type: Ionized
Formula: C21H33N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCC[NH+](CC)CC)CC
InChI:   InChI=1/C21H32N4OS/c1-4-16-7-8-18-19(15-16)27-21(23-18)25-12-9-17(10-13-25)20(26)22-11-14-24(5-2)6-3/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=38.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.588 g/mol  logS: -4.59763  SlogP: 2.11597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564769  Sterimol/B1: 2.57559  Sterimol/B2: 2.57922  Sterimol/B3: 5.69314
  Sterimol/B4: 7.08695  Sterimol/L: 21.861 
 
 Surface and Volume Properties
  Accessible surface: 724.917  Positive charged surface: 539.821  Negative charged surface: 185.096  Volume: 404.75
  Hydrophobic surface: 570.758  Hydrophilic surface: 154.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00947267
CHEMDIV-ZINC04757375