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CHEMDIV-ZINC04757411

 MMsINC code: MMs00947316
Type: Ionized
Formula: C24H37N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+]1CC(CCC1)C)CC
InChI:   InChI=1/C24H36N4OS/c1-3-19-7-8-21-22(16-19)30-24(26-21)28-14-9-20(10-15-28)23(29)25-11-5-13-27-12-4-6-18(2)17-27/h7-8,16,18,20H,3-6,9-15,17H2,1-2H3,(H,25,29)/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.653 g/mol  logS: -5.1009  SlogP: 2.89617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453168  Sterimol/B1: 2.21511  Sterimol/B2: 3.99576  Sterimol/B3: 4.03435
  Sterimol/B4: 9.56984  Sterimol/L: 22.3155 
 
 Surface and Volume Properties
  Accessible surface: 782.976  Positive charged surface: 602.725  Negative charged surface: 180.251  Volume: 444.75
  Hydrophobic surface: 641.987  Hydrophilic surface: 140.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00947315
CHEMDIV-ZINC04757411