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ANALYTICONDISCOVERY-ZINC08254520

 MMsINC code: MMs00038883
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1cccc1CNC(=O)CC1CCN(CC1CC)Cc1ccncc1
InChI:   InChI=1/C20H27N3OS/c1-2-17-15-23(14-16-5-8-21-9-6-16)10-7-18(17)12-20(24)22-13-19-4-3-11-25-19/h3-6,8-9,11,17-18H,2,7,10,12-15H2,1H3,(H,22,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -2.97295  SlogP: 4.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753212  Sterimol/B1: 2.30598  Sterimol/B2: 3.2514  Sterimol/B3: 4.8056
  Sterimol/B4: 9.14691  Sterimol/L: 18.5468 
 
 Surface and Volume Properties
  Accessible surface: 646.272  Positive charged surface: 447.494  Negative charged surface: 198.778  Volume: 360.25
  Hydrophobic surface: 557.35  Hydrophilic surface: 88.922
 
 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


MMs00038884
ANALYTICONDISCOVERY-ZINC08254520