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ANALYTICONDISCOVERY-ZINC03838424

 MMsINC code: MMs00025898
Type: Neutral
Formula: C18H21N3O5
SMILES:   O(C)c1ccc(cc1)C(=O)NC1C2N(CC1)C(=O)C1N(CCC1O)C2=O
InChI:   InChI=1/C18H21N3O5/c1-26-11-4-2-10(3-5-11)16(23)19-12-6-8-20-14(12)17(24)21-9-7-13(22)15(21)18(20)25/h2-5,12-15,22H,6-9H2,1H3,(H,19,23)/t12-,13+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.36207  SlogP: -0.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700924  Sterimol/B1: 2.36393  Sterimol/B2: 3.31154  Sterimol/B3: 5.19919
  Sterimol/B4: 6.23115  Sterimol/L: 18.2611 
 
 Surface and Volume Properties
  Accessible surface: 598.363  Positive charged surface: 436.471  Negative charged surface: 161.892  Volume: 324.5
  Hydrophobic surface: 456.21  Hydrophilic surface: 142.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.