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ENAMINE-ZINC05262858

 MMsINC code: MMs01604211
Type: Neutral
Formula: C21H29N3OS
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)c1nc(C)c(n1CC(C)C)C
InChI:   InChI=1/C21H29N3OS/c1-14(2)12-24-16(4)15(3)22-21(24)26-13-20(25)23-19-11-7-9-17-8-5-6-10-18(17)19/h5-6,8,10,14,19H,7,9,11-13H2,1-4H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=66.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -5.70511  SlogP: 4.80371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957421  Sterimol/B1: 1.97852  Sterimol/B2: 4.50288  Sterimol/B3: 5.26859
  Sterimol/B4: 9.11507  Sterimol/L: 17.2624 
 
 Surface and Volume Properties
  Accessible surface: 669.348  Positive charged surface: 459.038  Negative charged surface: 210.309  Volume: 381.375
  Hydrophobic surface: 569.402  Hydrophilic surface: 99.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.