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PUBCHEM-ZINC06026256

 MMsINC code: MMs03501155
Type: Neutral
Formula: C20H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(CCCC)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H26N2O2/c1-2-3-10-18(22-14-7-6-11-19(22)20(23)24)16-12-13-21-17-9-5-4-8-15(16)17/h4-5,8-9,12-13,18-19H,2-3,6-7,10-11,14H2,1H3,(H,23,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -4.15428  SlogP: 4.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217808  Sterimol/B1: 2.27312  Sterimol/B2: 4.32567  Sterimol/B3: 4.3408
  Sterimol/B4: 9.27147  Sterimol/L: 13.2741 
 
 Surface and Volume Properties
  Accessible surface: 565.045  Positive charged surface: 390.8  Negative charged surface: 172.549  Volume: 328.5
  Hydrophobic surface: 452.39  Hydrophilic surface: 112.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.