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IFLAB-ZINC04139344

 MMsINC code: MMs02021617
Type: Neutral
Formula: C19H31N3OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C19H31N3OS/c1-15(20-19(23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)22-12-10-21(2)11-13-22/h6,9,14-16,18H,3-5,7-8,10-13H2,1-2H3,(H,20,23)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.543 g/mol  logS: -3.46403  SlogP: 3.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192999  Sterimol/B1: 2.10659  Sterimol/B2: 4.53465  Sterimol/B3: 6.83356
  Sterimol/B4: 8.11676  Sterimol/L: 14.4475 
 
 Surface and Volume Properties
  Accessible surface: 607.612  Positive charged surface: 466.368  Negative charged surface: 141.244  Volume: 357.625
  Hydrophobic surface: 568.936  Hydrophilic surface: 38.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021618
IFLAB-ZINC04139344