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MAYBRIDGE-ZINC00118256

 MMsINC code: MMs02134716
Type: Neutral
Formula: C18H26N2O3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)N1CCC(n2cccc2)CC1
InChI:   InChI=1/C18H26N2O3/c21-16(13-18(14-17(22)23)7-1-2-8-18)20-11-5-15(6-12-20)19-9-3-4-10-19/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.26136  SlogP: 3.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951028  Sterimol/B1: 3.17637  Sterimol/B2: 3.53118  Sterimol/B3: 3.89666
  Sterimol/B4: 6.72015  Sterimol/L: 15.7922 
 
 Surface and Volume Properties
  Accessible surface: 569.053  Positive charged surface: 398.677  Negative charged surface: 170.376  Volume: 318.375
  Hydrophobic surface: 447.113  Hydrophilic surface: 121.94
 
 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


MMs02134717
MAYBRIDGE-ZINC00118256