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PUBCHEM-ZINC00517586

 MMsINC code: MMs02699149
Type: Neutral
Formula: C17H24N4O4
SMILES:   O(C)c1cc(OC)ccc1C1N(C)C(=O)NC2N(C)C(=O)NC(C12)C
InChI:   InChI=1/C17H24N4O4/c1-9-13-14(11-7-6-10(24-4)8-12(11)25-5)20(2)17(23)19-15(13)21(3)16(22)18-9/h6-9,13-15H,1-5H3,(H,18,22)(H,19,23)/t9-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -1.85675  SlogP: 1.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252798  Sterimol/B1: 2.47963  Sterimol/B2: 4.05903  Sterimol/B3: 5.82083
  Sterimol/B4: 6.60721  Sterimol/L: 14.9164 
 
 Surface and Volume Properties
  Accessible surface: 545.096  Positive charged surface: 442.279  Negative charged surface: 102.817  Volume: 321.125
  Hydrophobic surface: 406.94  Hydrophilic surface: 138.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.