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COMGENEX-ZINC00961694

 MMsINC code: MMs01128095
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccc(cc1)C(C)C)C(OC)=O
InChI:   InChI=1/C19H25N3O3S/c1-12(2)14-6-8-15(9-7-14)20-19(24)22(13(3)4)10-17-21-16(11-26-17)18(23)25-5/h6-9,11-13H,10H2,1-5H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.48498  SlogP: 4.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619367  Sterimol/B1: 2.67456  Sterimol/B2: 3.51178  Sterimol/B3: 5.20451
  Sterimol/B4: 7.44776  Sterimol/L: 19.3889 
 
 Surface and Volume Properties
  Accessible surface: 662.589  Positive charged surface: 435.043  Negative charged surface: 227.547  Volume: 362.375
  Hydrophobic surface: 516.154  Hydrophilic surface: 146.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.