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CHEMSTAR-ZINC04018735

 MMsINC code: MMs01088804
Type: Neutral
Formula: C20H28N2O2
SMILES:   Oc1cc(CN(CC=C)CC=C)c(O)cc1CN(CC=C)CC=C
InChI:   InChI=1/C20H28N2O2/c1-5-9-21(10-6-2)15-17-13-20(24)18(14-19(17)23)16-22(11-7-3)12-8-4/h5-8,13-14,23-24H,1-4,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -2.3888  SlogP: 3.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157654  Sterimol/B1: 2.13298  Sterimol/B2: 3.67175  Sterimol/B3: 6.04294
  Sterimol/B4: 7.58224  Sterimol/L: 16.3724 
 
 Surface and Volume Properties
  Accessible surface: 622.441  Positive charged surface: 404.124  Negative charged surface: 218.316  Volume: 355.75
  Hydrophobic surface: 349.651  Hydrophilic surface: 272.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01088805
CHEMSTAR-ZINC04018735