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PUBCHEM-ZINC06411635

 MMsINC code: MMs03714831
Type: Neutral
Formula: C16H34N4O2
SMILES:   O=C(NC(C)C)C(NCCNC(CC)C(=O)NC(C)C)CC
InChI:   InChI=1/C16H34N4O2/c1-7-13(15(21)19-11(3)4)17-9-10-18-14(8-2)16(22)20-12(5)6/h11-14,17-18H,7-10H2,1-6H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.474 g/mol  logS: -1.83636  SlogP: 0.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489161  Sterimol/B1: 2.56433  Sterimol/B2: 3.54868  Sterimol/B3: 4.63171
  Sterimol/B4: 7.0482  Sterimol/L: 18.0435 
 
 Surface and Volume Properties
  Accessible surface: 660.78  Positive charged surface: 485.313  Negative charged surface: 175.466  Volume: 344.25
  Hydrophobic surface: 456.153  Hydrophilic surface: 204.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03714832
PUBCHEM-ZINC06411635