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IBS-ZINC02249778

 MMsINC code: MMs01815030
Type: Neutral
Formula: C24H23N3O5
SMILES:   O1C2=C(C(C(C(OC)=O)=C1N)c1ccccc1OC)C(=O)N(Cc1cccnc1)C(=C2)C
InChI:   InChI=1/C24H23N3O5/c1-14-11-18-20(23(28)27(14)13-15-7-6-10-26-12-15)19(16-8-4-5-9-17(16)30-2)21(22(25)32-18)24(29)31-3/h4-12,19H,13,25H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -4.45608  SlogP: 3.014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151871  Sterimol/B1: 2.71767  Sterimol/B2: 4.16688  Sterimol/B3: 5.40748
  Sterimol/B4: 8.51  Sterimol/L: 15.9557 
 
 Surface and Volume Properties
  Accessible surface: 663.09  Positive charged surface: 465.701  Negative charged surface: 197.389  Volume: 399.625
  Hydrophobic surface: 541.147  Hydrophilic surface: 121.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.