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CHEMDIV-ZINC00426651

 MMsINC code: MMs00851733
Type: Neutral
Formula: C20H18N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H18N2O3/c1-12-3-6-14(7-4-12)21-20(23)18-17-9-5-13-11-15(24-2)8-10-16(13)19(17)25-22-18/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -5.60597  SlogP: 4.00946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158374  Sterimol/B1: 2.66153  Sterimol/B2: 3.51183  Sterimol/B3: 3.57688
  Sterimol/B4: 4.72861  Sterimol/L: 20.7252 
 
 Surface and Volume Properties
  Accessible surface: 595.594  Positive charged surface: 388.421  Negative charged surface: 207.172  Volume: 319.5
  Hydrophobic surface: 515.254  Hydrophilic surface: 80.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.