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PUBCHEM-ZINC05503511

 MMsINC code: MMs03290227
Type: Neutral
Formula: C17H20N4O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C17H20N4O5/c1-11(16(23)24)20-15(22)14(7-13-8-18-10-19-13)21-17(25)26-9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,19)(H,20,22)(H,21,25)(H,23,24)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.37 g/mol  logS: -2.68996  SlogP: 1.10287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617831  Sterimol/B1: 2.10322  Sterimol/B2: 3.06031  Sterimol/B3: 4.90084
  Sterimol/B4: 8.22943  Sterimol/L: 18.4292 
 
 Surface and Volume Properties
  Accessible surface: 629.355  Positive charged surface: 414.771  Negative charged surface: 214.584  Volume: 328.25
  Hydrophobic surface: 391.419  Hydrophilic surface: 237.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.