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IFLAB-ZINC02451368

 MMsINC code: MMs01988546
Type: Neutral
Formula: C24H26N2O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C24H26N2O3/c1-3-26(4-2)15-16-29-24(28)19-9-12-20(13-10-19)25-17-22-21-8-6-5-7-18(21)11-14-23(22)27/h5-14,17,27H,3-4,15-16H2,1-2H3/b25-17+

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Potential Energy
Epot(MMFF94)=111.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.75959  SlogP: 4.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043312  Sterimol/B1: 2.38673  Sterimol/B2: 4.11725  Sterimol/B3: 6.19029
  Sterimol/B4: 7.04203  Sterimol/L: 19.0555 
 
 Surface and Volume Properties
  Accessible surface: 706.487  Positive charged surface: 448.026  Negative charged surface: 248.222  Volume: 396.25
  Hydrophobic surface: 579.105  Hydrophilic surface: 127.382
 
 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


MMs01988547
IFLAB-ZINC02451368