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COMGENEX-ZINC06689271

 MMsINC code: MMs01184376
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccccc1C)C(C)C
InChI:   InChI=1/C20H23N3OS/c1-15(2)23(20(24)18-9-6-12-25-18)14-19-21-10-11-22(19)13-17-8-5-4-7-16(17)3/h4-12,15H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.22588  SlogP: 4.88492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160995  Sterimol/B1: 3.6552  Sterimol/B2: 4.14168  Sterimol/B3: 5.79479
  Sterimol/B4: 6.28884  Sterimol/L: 16.2201 
 
 Surface and Volume Properties
  Accessible surface: 583.805  Positive charged surface: 345.94  Negative charged surface: 237.865  Volume: 343.375
  Hydrophobic surface: 495.242  Hydrophilic surface: 88.563
 
 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.