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PUBCHEM-ZINC04454825

 MMsINC code: MMs03121610
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCN(C)C
InChI:   InChI=1/C20H28N4O2S/c1-4-5-6-16-7-9-17(10-8-16)19(26)24(13-12-23(2)3)15-18(25)22-20-21-11-14-27-20/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -4.81029  SlogP: 3.12817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592958  Sterimol/B1: 2.76709  Sterimol/B2: 4.10914  Sterimol/B3: 4.1785
  Sterimol/B4: 9.63992  Sterimol/L: 19.123 
 
 Surface and Volume Properties
  Accessible surface: 704.769  Positive charged surface: 502.553  Negative charged surface: 202.216  Volume: 384.125
  Hydrophobic surface: 586.585  Hydrophilic surface: 118.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03121611
PUBCHEM-ZINC04454825