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ENAMINE-ZINC06510683

 MMsINC code: MMs01667220
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCC(N1CCCC1)c1ccccc1OC
InChI:   InChI=1/C23H28N4OS/c1-28-19-10-4-2-8-16(19)18(27-12-6-7-13-27)14-24-22-21-17-9-3-5-11-20(17)29-23(21)26-15-25-22/h2,4,8,10,15,18H,3,5-7,9,11-14H2,1H3,(H,24,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.01775  SlogP: 4.92314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182947  Sterimol/B1: 2.29238  Sterimol/B2: 4.0315  Sterimol/B3: 7.54827
  Sterimol/B4: 7.84837  Sterimol/L: 16.6237 
 
 Surface and Volume Properties
  Accessible surface: 655.457  Positive charged surface: 480.702  Negative charged surface: 169.662  Volume: 396.75
  Hydrophobic surface: 577.733  Hydrophilic surface: 77.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs01667221
ENAMINE-ZINC06510683