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PUBCHEM-ZINC05442016

 MMsINC code: MMs03269925
Type: Neutral
Formula: C16H26N4O3
SMILES:   O1C(CCC1N1C=CC(=NC1=O)\N=C\N(C(C)C)C(C)C)CO
InChI:   InChI=1/C16H26N4O3/c1-11(2)20(12(3)4)10-17-14-7-8-19(16(22)18-14)15-6-5-13(9-21)23-15/h7-8,10-13,15,21H,5-6,9H2,1-4H3/b17-10+/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -2.35625  SlogP: 1.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733384  Sterimol/B1: 2.346  Sterimol/B2: 3.06251  Sterimol/B3: 5.46045
  Sterimol/B4: 6.12968  Sterimol/L: 15.72 
 
 Surface and Volume Properties
  Accessible surface: 588.079  Positive charged surface: 417.275  Negative charged surface: 170.804  Volume: 323.5
  Hydrophobic surface: 397.939  Hydrophilic surface: 190.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.