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ENAMINE-ZINC04564415

MMsINC code: MMs01548093

Type: Neutral
Formula: C21H20N2O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-23-14-8-13-18(23)21(25)26-15-19(24)22-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -3.96513  SlogP: 3.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103275  Sterimol/B1: 2.57871  Sterimol/B2: 5.3007  Sterimol/B3: 5.55405
  Sterimol/B4: 5.97371  Sterimol/L: 17.7933 
 
 Surface and Volume Properties
  Accessible surface: 640.234  Positive charged surface: 373.249  Negative charged surface: 266.985  Volume: 342.375
  Hydrophobic surface: 546.586  Hydrophilic surface: 93.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.