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CHEMBRIDGE-ZINC03683853

MMsINC code: MMs00754471

Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H30N2O2/c1-14(2)17-6-5-15(3)11-18(17)22-13-16(21)12-20-9-7-19(4)8-10-20/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.84217  SlogP: 2.10552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496236  Sterimol/B1: 1.969  Sterimol/B2: 3.00657  Sterimol/B3: 4.20491
  Sterimol/B4: 8.95765  Sterimol/L: 17.3747 
 
 Surface and Volume Properties
  Accessible surface: 617.687  Positive charged surface: 490.273  Negative charged surface: 127.413  Volume: 331
  Hydrophobic surface: 532.983  Hydrophilic surface: 84.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00754472
CHEMBRIDGE-ZINC03683853