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PUBCHEM-ZINC05315900

MMsINC code: MMs03238184

Type: Neutral
Formula: C20H26N3+
SMILES:   [n+]1(c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2)CCC
InChI:   InChI=1/C20H26N3/c1-6-11-23-19-13-17(21(2)3)9-7-15(19)12-16-8-10-18(22(4)5)14-20(16)23/h7-10,12-14H,6,11H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -4.07352  SlogP: 4.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289158  Sterimol/B1: 1.99854  Sterimol/B2: 2.44676  Sterimol/B3: 3.69387
  Sterimol/B4: 9.03973  Sterimol/L: 16.566 
 
 Surface and Volume Properties
  Accessible surface: 570.943  Positive charged surface: 447.64  Negative charged surface: 112.681  Volume: 334.125
  Hydrophobic surface: 530.589  Hydrophilic surface: 40.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: no related molecules available.