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IBS-ZINC02199808

 MMsINC code: MMs01800084
Type: Neutral
Formula: C18H21N3O5
SMILES:   O=C1N(CC2CCC(CC2)C(=O)NCC(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C18H21N3O5/c22-15(23)9-19-16(24)12-7-5-11(6-8-12)10-21-17(25)13-3-1-2-4-14(13)20-18(21)26/h1-4,11-12H,5-10H2,(H,19,24)(H,20,26)(H,22,23)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.78905  SlogP: 1.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708705  Sterimol/B1: 3.2534  Sterimol/B2: 4.19247  Sterimol/B3: 5.03344
  Sterimol/B4: 5.05705  Sterimol/L: 17.0366 
 
 Surface and Volume Properties
  Accessible surface: 580.745  Positive charged surface: 372.674  Negative charged surface: 208.07  Volume: 322.875
  Hydrophobic surface: 367.768  Hydrophilic surface: 212.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01800085
IBS-ZINC02199808