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CHEMDIV-ZINC03894463

 MMsINC code: MMs00917322
Type: Ionized
Formula: C20H31N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+](C)C)CC
InChI:   InChI=1/C20H30N4OS/c1-4-15-6-7-17-18(14-15)26-20(22-17)24-12-8-16(9-13-24)19(25)21-10-5-11-23(2)3/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,25)/p+1

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Potential Energy
Epot(MMFF94)=25.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.561 g/mol  logS: -4.14498  SlogP: 1.72587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429624  Sterimol/B1: 2.25114  Sterimol/B2: 3.79228  Sterimol/B3: 3.93585
  Sterimol/B4: 8.60491  Sterimol/L: 20.5463 
 
 Surface and Volume Properties
  Accessible surface: 705.944  Positive charged surface: 555.457  Negative charged surface: 150.487  Volume: 386.125
  Hydrophobic surface: 547.398  Hydrophilic surface: 158.546
 
 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:


MMs00917321
CHEMDIV-ZINC03894463