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PUBCHEM-ZINC06072976

 MMsINC code: MMs03525760
Type: Neutral
Formula: C15H25N5O3
SMILES:   OC=1N(CCCC)C(=O)NC(=O)C=1\C=N\CCN1CCNCC1
InChI:   InChI=1/C15H25N5O3/c1-2-3-7-20-14(22)12(13(21)18-15(20)23)11-17-6-10-19-8-4-16-5-9-19/h11,16,22H,2-10H2,1H3,(H,18,21,23)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -1.26513  SlogP: 0.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410776  Sterimol/B1: 2.24648  Sterimol/B2: 2.8841  Sterimol/B3: 4.47
  Sterimol/B4: 6.74405  Sterimol/L: 19.5885 
 
 Surface and Volume Properties
  Accessible surface: 598.082  Positive charged surface: 488.751  Negative charged surface: 109.331  Volume: 312.875
  Hydrophobic surface: 389.638  Hydrophilic surface: 208.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03525761
PUBCHEM-ZINC06072976