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COMGENEX-ZINC06688373

 MMsINC code: MMs01183325
Type: Neutral
Formula: C18H23N3OS
SMILES:   s1ccnc1CN(C(=O)CN(C)C)C1CCCc2c1cccc2
InChI:   InChI=1/C18H23N3OS/c1-20(2)13-18(22)21(12-17-19-10-11-23-17)16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -2.69312  SlogP: 3.47277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318353  Sterimol/B1: 3.76318  Sterimol/B2: 3.86408  Sterimol/B3: 5.63143
  Sterimol/B4: 7.76904  Sterimol/L: 12.4345 
 
 Surface and Volume Properties
  Accessible surface: 546.848  Positive charged surface: 403.73  Negative charged surface: 143.118  Volume: 323
  Hydrophobic surface: 518.246  Hydrophilic surface: 28.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.