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PUBCHEM-ZINC03591038

 MMsINC code: MMs03018030
Type: Neutral
Formula: C12H24N4O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)CCCCN)C)C
InChI:   InChI=1/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.348 g/mol  logS: -0.57397  SlogP: -1.4633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510734  Sterimol/B1: 2.02947  Sterimol/B2: 4.32649  Sterimol/B3: 4.53682
  Sterimol/B4: 5.08527  Sterimol/L: 18.8631 
 
 Surface and Volume Properties
  Accessible surface: 570.873  Positive charged surface: 414.873  Negative charged surface: 156  Volume: 280.375
  Hydrophobic surface: 254.094  Hydrophilic surface: 316.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03018031
PUBCHEM-ZINC03591038