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ENAMINE-ZINC03277481

 MMsINC code: MMs01346005
Type: Neutral
Formula: C21H37N4O3S+3
SMILES:   s1c2c(CC([NH2+]C2(C)C)(C)C)c(C(OCC)=O)c1NC(=O)C[NH+]1CC[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+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.618 g/mol  logS: -3.5185  SlogP: -1.27883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529594  Sterimol/B1: 2.564  Sterimol/B2: 3.30336  Sterimol/B3: 4.27701
  Sterimol/B4: 10.7159  Sterimol/L: 19.5419 
 
 Surface and Volume Properties
  Accessible surface: 730.469  Positive charged surface: 591.383  Negative charged surface: 139.086  Volume: 426.125
  Hydrophobic surface: 517.214  Hydrophilic surface: 213.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01346007
ENAMINE-ZINC03277481


MMs01346006
ENAMINE-ZINC03277481