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CHEMBRIDGE-ZINC00616109

MMsINC code: MMs00634572

Type: Neutral
Formula: C18H21N3O4
SMILES:   O=C1N(CCCC(=O)N2CCC(CC2)C(=O)N)C(=O)c2c1cccc2
InChI:   InChI=1/C18H21N3O4/c19-16(23)12-7-10-20(11-8-12)15(22)6-3-9-21-17(24)13-4-1-2-5-14(13)18(21)25/h1-2,4-5,12H,3,6-11H2,(H2,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.67242  SlogP: 0.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534248  Sterimol/B1: 2.75754  Sterimol/B2: 3.22156  Sterimol/B3: 4.58105
  Sterimol/B4: 4.72603  Sterimol/L: 19.4493 
 
 Surface and Volume Properties
  Accessible surface: 601.954  Positive charged surface: 393.71  Negative charged surface: 208.244  Volume: 320.875
  Hydrophobic surface: 395.588  Hydrophilic surface: 206.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.