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CHEMBRIDGE-ZINC02171919

 MMsINC code: MMs00703385
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H23N3O3/c27-22(25-16-20-13-7-8-14-24-20)21(15-18-9-3-1-4-10-18)26-23(28)29-17-19-11-5-2-6-12-19/h1-14,21H,15-17H2,(H,25,27)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.27245  SlogP: 3.76827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518317  Sterimol/B1: 2.26172  Sterimol/B2: 3.67902  Sterimol/B3: 3.8642
  Sterimol/B4: 9.0536  Sterimol/L: 20.4341 
 
 Surface and Volume Properties
  Accessible surface: 690.437  Positive charged surface: 426.464  Negative charged surface: 263.973  Volume: 383.75
  Hydrophobic surface: 591.236  Hydrophilic surface: 99.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.