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CHEMDIV-ZINC04793123

 MMsINC code: MMs00956740
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1N(c2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C24H21N3O3/c1-16-7-9-17(10-8-16)13-14-25-22(28)18-11-12-20-21(15-18)26-24(30)27(23(20)29)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,25,28)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.10519  SlogP: 4.15979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264762  Sterimol/B1: 3.62064  Sterimol/B2: 3.62509  Sterimol/B3: 3.77558
  Sterimol/B4: 4.29797  Sterimol/L: 23.9662 
 
 Surface and Volume Properties
  Accessible surface: 703.924  Positive charged surface: 403.037  Negative charged surface: 300.887  Volume: 385.25
  Hydrophobic surface: 566.39  Hydrophilic surface: 137.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.