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ANALYTICONDISCOVERY-ZINC05433818

 MMsINC code: MMs00037661
Type: Neutral
Formula: C16H28N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)CN
InChI:   InChI=1/C16H28N6O4/c1-10(2)19-16(26)21-6-7-22(13(23)8-17)12(9-21)15(25)20-11-4-3-5-18-14(11)24/h10-12H,3-9,17H2,1-2H3,(H,18,24)(H,19,26)(H,20,25)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.438 g/mol  logS: -0.95706  SlogP: -2.0293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769851  Sterimol/B1: 3.23999  Sterimol/B2: 3.57607  Sterimol/B3: 4.56432
  Sterimol/B4: 8.26513  Sterimol/L: 15.6364 
 
 Surface and Volume Properties
  Accessible surface: 626.605  Positive charged surface: 479.848  Negative charged surface: 146.757  Volume: 345
  Hydrophobic surface: 388.935  Hydrophilic surface: 237.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00037662
ANALYTICONDISCOVERY-ZINC05433818