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CHEMDIV-ZINC06902127

 MMsINC code: MMs01059715
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2c(CN(c3cccnc13)C(=O)CCC(=O)NCc1ccccc1)cccc2OC
InChI:   InChI=1/C24H23N3O4/c1-30-20-11-5-9-18-16-27(19-10-6-14-25-24(19)31-23(18)20)22(29)13-12-21(28)26-15-17-7-3-2-4-8-17/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.1939  SlogP: 4.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835074  Sterimol/B1: 2.5601  Sterimol/B2: 2.56857  Sterimol/B3: 7.13717
  Sterimol/B4: 8.2524  Sterimol/L: 20.2836 
 
 Surface and Volume Properties
  Accessible surface: 718.621  Positive charged surface: 481.866  Negative charged surface: 236.755  Volume: 397.375
  Hydrophobic surface: 606.89  Hydrophilic surface: 111.731
 
 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: no related molecules available.