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PUBCHEM-ZINC05524149

MMsINC code: MMs03297037

Type: Neutral
Formula: C20H36N2O
SMILES:   Oc1c(cc(cc1CN(C)C)C(CCCCCC)C)CN(C)C
InChI:   InChI=1/C20H36N2O/c1-7-8-9-10-11-16(2)17-12-18(14-21(3)4)20(23)19(13-17)15-22(5)6/h12-13,16,23H,7-11,14-15H2,1-6H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.521 g/mol  logS: -4.84629  SlogP: 5.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119599  Sterimol/B1: 3.14499  Sterimol/B2: 5.44154  Sterimol/B3: 6.10393
  Sterimol/B4: 6.90734  Sterimol/L: 17.5946 
 
 Surface and Volume Properties
  Accessible surface: 672.266  Positive charged surface: 585.191  Negative charged surface: 87.0753  Volume: 370
  Hydrophobic surface: 583.67  Hydrophilic surface: 88.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03297038
PUBCHEM-ZINC05524149