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PUBCHEM-ZINC06524101

 MMsINC code: MMs03782180
Type: Neutral
Formula: C16H26N4O4
SMILES:   O1C(C=CC1N1C=C(CNCCCCCCN)C(=O)NC1=O)CO
InChI:   InChI=1/C16H26N4O4/c17-7-3-1-2-4-8-18-9-12-10-20(16(23)19-15(12)22)14-6-5-13(11-21)24-14/h5-6,10,13-14,18,21H,1-4,7-9,11,17H2,(H,19,22,23)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=2.59089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -1.05752  SlogP: -0.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346516  Sterimol/B1: 3.4798  Sterimol/B2: 3.71907  Sterimol/B3: 4.93671
  Sterimol/B4: 6.69552  Sterimol/L: 20.0945 
 
 Surface and Volume Properties
  Accessible surface: 644.49  Positive charged surface: 493.493  Negative charged surface: 150.997  Volume: 328.375
  Hydrophobic surface: 357.434  Hydrophilic surface: 287.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03782181
PUBCHEM-ZINC06524101