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CHEMDIV-ZINC04757403

 MMsINC code: MMs00947302
Type: Ionized
Formula: C25H39N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+]1CC(CC(C1)C)C)CC
InChI:   InChI=1/C25H38N4OS/c1-4-20-6-7-22-23(15-20)31-25(27-22)29-12-8-21(9-13-29)24(30)26-10-5-11-28-16-18(2)14-19(3)17-28/h6-7,15,18-19,21H,4-5,8-14,16-17H2,1-3H3,(H,26,30)/p+1/t18-,19+

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Potential Energy
Epot(MMFF94)=31.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.68 g/mol  logS: -5.30267  SlogP: 3.14217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547911  Sterimol/B1: 2.25177  Sterimol/B2: 4.27023  Sterimol/B3: 4.80494
  Sterimol/B4: 9.70032  Sterimol/L: 22.2724 
 
 Surface and Volume Properties
  Accessible surface: 805.635  Positive charged surface: 618.602  Negative charged surface: 187.033  Volume: 462
  Hydrophobic surface: 653.29  Hydrophilic surface: 152.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00947301
CHEMDIV-ZINC04757403