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ENAMINE-ZINC06590631

 MMsINC code: MMs01681849
Type: Neutral
Formula: C21H23N7OS
SMILES:   S(CC(=O)NCCCn1nc(cc1C)C)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C21H23N7OS/c1-15-11-16(2)27(26-15)10-6-9-22-19(29)13-30-21-18-12-25-28(20(18)23-14-24-21)17-7-4-3-5-8-17/h3-5,7-8,11-12,14H,6,9-10,13H2,1-2H3,(H,22,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.529 g/mol  logS: -5.511  SlogP: 3.19384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260719  Sterimol/B1: 2.39641  Sterimol/B2: 2.45173  Sterimol/B3: 6.16436
  Sterimol/B4: 6.40022  Sterimol/L: 24.7893 
 
 Surface and Volume Properties
  Accessible surface: 750.805  Positive charged surface: 495.849  Negative charged surface: 249.553  Volume: 398.625
  Hydrophobic surface: 586.571  Hydrophilic surface: 164.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.