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CHEMDIV-ZINC02466016

 MMsINC code: MMs00878294
Type: Neutral
Formula: C20H24N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C20H24N2O3/c1-12-5-4-6-13(2)22(12)20(23)18-17-9-7-14-11-15(24-3)8-10-16(14)19(17)25-21-18/h8,10-13H,4-7,9H2,1-3H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.61077  SlogP: 3.85184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428015  Sterimol/B1: 2.22863  Sterimol/B2: 2.96853  Sterimol/B3: 5.28376
  Sterimol/B4: 5.99436  Sterimol/L: 18.0746 
 
 Surface and Volume Properties
  Accessible surface: 579.694  Positive charged surface: 428.017  Negative charged surface: 151.677  Volume: 329.875
  Hydrophobic surface: 506.353  Hydrophilic surface: 73.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.