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ENAMINE-ZINC02628801

MMsINC code: MMs01260788

Type: Neutral
Formula: C24H24N3O3+
SMILES:   O(C)c1cc(ccc1OC)CCC(=O)Nc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C24H23N3O3/c1-29-21-13-7-16(15-22(21)30-2)8-14-23(28)25-18-11-9-17(10-12-18)24-26-19-5-3-4-6-20(19)27-24/h3-7,9-13,15H,8,14H2,1-2H3,(H,25,28)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -6.47999  SlogP: 4.23747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290353  Sterimol/B1: 2.37897  Sterimol/B2: 3.49119  Sterimol/B3: 3.83578
  Sterimol/B4: 6.74697  Sterimol/L: 24.5507 
 
 Surface and Volume Properties
  Accessible surface: 738.227  Positive charged surface: 519.269  Negative charged surface: 218.958  Volume: 397.625
  Hydrophobic surface: 615.01  Hydrophilic surface: 123.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01260789
ENAMINE-ZINC02628801