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IBS-ZINC02158902

 MMsINC code: MMs01797286
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(CC)c1ccc(cc1OC)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO
InChI:   InChI=1/C23H23N3O4/c1-3-30-19-9-8-14(12-20(19)29-2)21-22-16(15-6-4-5-7-17(15)25-22)13-18(26-21)23(28)24-10-11-27/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.18298  SlogP: 3.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049019  Sterimol/B1: 2.65769  Sterimol/B2: 4.49968  Sterimol/B3: 7.5998
  Sterimol/B4: 8.79657  Sterimol/L: 15.8987 
 
 Surface and Volume Properties
  Accessible surface: 697.749  Positive charged surface: 468.035  Negative charged surface: 214.454  Volume: 385.125
  Hydrophobic surface: 548.952  Hydrophilic surface: 148.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.