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ENAMINE-ZINC03277481

 MMsINC code: MMs01346007
Type: Ionized
Formula: C21H36N4O3S+2
SMILES:   s1c2c(CC([NH2+]C2(C)C)(C)C)c(C(OCC)=O)c1NC(=O)CN1CC[NH+](CC1
)C
InChI:   InChI=1/C21H34N4O3S/c1-7-28-19(27)16-14-12-20(2,3)23-21(4,5)17(14)29-18(16)22-15(26)13-25-10-8-24(6)9-11-25/h23H,7-13H2,1-6H3,(H,22,26)/p+2

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Potential Energy
Epot(MMFF94)=102.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.61 g/mol  logS: -3.54289  SlogP: 0.13827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543189  Sterimol/B1: 2.57732  Sterimol/B2: 2.81745  Sterimol/B3: 5.16613
  Sterimol/B4: 10.7449  Sterimol/L: 19.7002 
 
 Surface and Volume Properties
  Accessible surface: 731.307  Positive charged surface: 589.405  Negative charged surface: 141.902  Volume: 426.125
  Hydrophobic surface: 533.662  Hydrophilic surface: 197.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01346005
ENAMINE-ZINC03277481