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ENAMINE-ZINC03563950

 MMsINC code: MMs01510386
Type: Neutral
Formula: C21H20N2O4
SMILES:   o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1C(=O)NC1CC1
InChI:   InChI=1/C21H20N2O4/c1-26-15-8-9-16-13(12-27-19(16)11-15)10-20(24)23-18-5-3-2-4-17(18)21(25)22-14-6-7-14/h2-5,8-9,11-12,14H,6-7,10H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.61056  SlogP: 3.51477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491389  Sterimol/B1: 2.42137  Sterimol/B2: 4.67752  Sterimol/B3: 5.0267
  Sterimol/B4: 5.68714  Sterimol/L: 19.6145 
 
 Surface and Volume Properties
  Accessible surface: 659.903  Positive charged surface: 414.564  Negative charged surface: 241.23  Volume: 346.25
  Hydrophobic surface: 531.153  Hydrophilic surface: 128.75
 
 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.