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COMGENEX-ZINC06689391

 MMsINC code: MMs01184510
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccccc1C)C1CC1
InChI:   InChI=1/C20H21N3OS/c1-15-5-2-3-6-16(15)13-22-11-10-21-19(22)14-23(17-8-9-17)20(24)18-7-4-12-25-18/h2-7,10-12,17H,8-9,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -4.12384  SlogP: 4.63892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179355  Sterimol/B1: 3.23247  Sterimol/B2: 5.25448  Sterimol/B3: 5.43653
  Sterimol/B4: 5.82612  Sterimol/L: 14.5979 
 
 Surface and Volume Properties
  Accessible surface: 587.751  Positive charged surface: 344.955  Negative charged surface: 242.795  Volume: 344.125
  Hydrophobic surface: 508.34  Hydrophilic surface: 79.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.