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CHEMDIV-ZINC04757372

 MMsINC code: MMs00947263
Type: Neutral
Formula: C22H34N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN(CC)CC)CC
InChI:   InChI=1/C22H34N4OS/c1-4-17-8-9-19-20(16-17)28-22(24-19)26-14-10-18(11-15-26)21(27)23-12-7-13-25(5-2)6-3/h8-9,16,18H,4-7,10-15H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=76.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.607 g/mol  logS: -4.82379  SlogP: 3.92317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167375  Sterimol/B1: 2.4441  Sterimol/B2: 4.12466  Sterimol/B3: 4.38146
  Sterimol/B4: 5.78536  Sterimol/L: 24.6722 
 
 Surface and Volume Properties
  Accessible surface: 754.363  Positive charged surface: 551.017  Negative charged surface: 203.345  Volume: 415.375
  Hydrophobic surface: 615.035  Hydrophilic surface: 139.328
 
 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


MMs00947264
CHEMDIV-ZINC04757372