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PUBCHEM-ZINC03017510

 MMsINC code: MMs02980435
Type: Neutral
Formula: C17H20N4O3
SMILES:   O(CC=C)c1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C17H20N4O3/c1-2-12-24-15-6-4-14(5-7-15)20-17(23)16(22)19-8-3-10-21-11-9-18-13-21/h2,4-7,9,11,13H,1,3,8,10,12H2,(H,19,22)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.80049  SlogP: 1.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018281  Sterimol/B1: 3.12322  Sterimol/B2: 3.47898  Sterimol/B3: 3.67348
  Sterimol/B4: 4.76939  Sterimol/L: 22.8345 
 
 Surface and Volume Properties
  Accessible surface: 630.637  Positive charged surface: 427.683  Negative charged surface: 202.955  Volume: 316.375
  Hydrophobic surface: 431.942  Hydrophilic surface: 198.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.