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CHEMDIV-ZINC04757391

 MMsINC code: MMs00947285
Type: Neutral
Formula: C23H34N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN1CCCCC1)CC
InChI:   InChI=1/C23H34N4OS/c1-2-18-7-8-20-21(17-18)29-23(25-20)27-15-9-19(10-16-27)22(28)24-11-6-14-26-12-4-3-5-13-26/h7-8,17,19H,2-6,9-16H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=70.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -4.92352  SlogP: 4.06727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150766  Sterimol/B1: 2.3872  Sterimol/B2: 3.58178  Sterimol/B3: 4.05985
  Sterimol/B4: 6.1786  Sterimol/L: 25.1874 
 
 Surface and Volume Properties
  Accessible surface: 758.073  Positive charged surface: 572.078  Negative charged surface: 185.996  Volume: 419.625
  Hydrophobic surface: 663.39  Hydrophilic surface: 94.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00947286
CHEMDIV-ZINC04757391