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ENAMINE-ZINC03328013

 MMsINC code: MMs01374674
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1cc(c2c1N=C(NC2=O)CNCCN(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4OS/c1-12-4-6-13(7-5-12)14-11-24-18-16(14)17(23)20-15(21-18)10-19-8-9-22(2)3/h4-7,11,19H,8-10H2,1-3H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -4.72159  SlogP: 2.64812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190451  Sterimol/B1: 2.61379  Sterimol/B2: 2.88459  Sterimol/B3: 3.27044
  Sterimol/B4: 6.05744  Sterimol/L: 20.6779 
 
 Surface and Volume Properties
  Accessible surface: 630.691  Positive charged surface: 438.447  Negative charged surface: 192.244  Volume: 332.25
  Hydrophobic surface: 541.403  Hydrophilic surface: 89.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01374675
ENAMINE-ZINC03328013