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ENAMINE-ZINC03283471

MMsINC code: MMs01349284

Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCCCC1C)-c1ccccc1
InChI:   InChI=1/C19H21N3OS/c1-13-7-5-6-10-22(13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,20,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.56209  SlogP: 4.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417313  Sterimol/B1: 2.23063  Sterimol/B2: 2.73041  Sterimol/B3: 4.239
  Sterimol/B4: 6.77553  Sterimol/L: 17.2166 
 
 Surface and Volume Properties
  Accessible surface: 575.792  Positive charged surface: 365.566  Negative charged surface: 210.226  Volume: 326.125
  Hydrophobic surface: 493.153  Hydrophilic surface: 82.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01349285
ENAMINE-ZINC03283471