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ENAMINE-ZINC06052810

 MMsINC code: MMs01652004
Type: Neutral
Formula: C19H28N2OS
SMILES:   s1cc(nc1NC(=O)C(C)(C)C)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H28N2OS/c1-18(2,3)16(22)21-17-20-15(11-23-17)10-19-7-12-4-13(8-19)6-14(5-12)9-19/h11-14H,4-10H2,1-3H3,(H,20,21,22)/t12-,13+,14-,19-

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Potential Energy
Epot(MMFF94)=72.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -6.51703  SlogP: 4.88657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943973  Sterimol/B1: 3.40637  Sterimol/B2: 4.34123  Sterimol/B3: 4.36922
  Sterimol/B4: 5.33967  Sterimol/L: 15.7109 
 
 Surface and Volume Properties
  Accessible surface: 571.357  Positive charged surface: 409.447  Negative charged surface: 161.91  Volume: 332.5
  Hydrophobic surface: 480.203  Hydrophilic surface: 91.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.