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IBS-ZINC05452048

 MMsINC code: MMs01948800
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1cc(Nc2c3c(c(N)c(N(CCO)C)c2)C(=O)c2c(cccc2)C3=O)ccc1
InChI:   InChI=1/C24H23N3O4/c1-27(10-11-28)19-13-18(26-14-6-5-7-15(12-14)31-2)20-21(22(19)25)24(30)17-9-4-3-8-16(17)23(20)29/h3-9,12-13,26,28H,10-11,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.00145  SlogP: 3.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879732  Sterimol/B1: 2.93767  Sterimol/B2: 3.44005  Sterimol/B3: 4.93398
  Sterimol/B4: 10.6081  Sterimol/L: 17.2712 
 
 Surface and Volume Properties
  Accessible surface: 672.159  Positive charged surface: 487.294  Negative charged surface: 184.865  Volume: 393.625
  Hydrophobic surface: 509.293  Hydrophilic surface: 162.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.