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CHEMBRIDGE-ZINC04656556

MMsINC code: MMs00774672

Type: Neutral
Formula: C18H26N2O3
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C18H26N2O3/c1-12-8-9-14(11-13(12)2)19-16(21)15-7-6-10-20(15)17(22)23-18(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3,(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.21222  SlogP: 3.64144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102729  Sterimol/B1: 2.85645  Sterimol/B2: 3.87626  Sterimol/B3: 5.26961
  Sterimol/B4: 7.28132  Sterimol/L: 16.072 
 
 Surface and Volume Properties
  Accessible surface: 608.894  Positive charged surface: 422.967  Negative charged surface: 185.927  Volume: 327.625
  Hydrophobic surface: 518.388  Hydrophilic surface: 90.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.