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CHEMDIV-ZINC06796456

 MMsINC code: MMs01025386
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cccnc2N(CC(=O)NCc2ccc(OCC)cc2)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-2-30-19-12-10-17(11-13-19)15-26-21(28)16-27-23-20(9-6-14-25-23)31-22(24(27)29)18-7-4-3-5-8-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.81928  SlogP: 3.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446982  Sterimol/B1: 2.85016  Sterimol/B2: 4.48185  Sterimol/B3: 4.89277
  Sterimol/B4: 6.91328  Sterimol/L: 20.8965 
 
 Surface and Volume Properties
  Accessible surface: 725.38  Positive charged surface: 463.025  Negative charged surface: 262.355  Volume: 396.25
  Hydrophobic surface: 592.944  Hydrophilic surface: 132.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.