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FDA-ZINC01481906

MMsINC code: MMs01725433

Type: Neutral
Formula: C22H28N+
SMILES:   [N+]1(CCC(=C(c2ccccc2)c2ccccc2)C1C)(CC)CC
InChI:   InChI=1/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=166.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.473 g/mol  logS: -4.43124  SlogP: 4.95459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225112  Sterimol/B1: 2.5463  Sterimol/B2: 4.51904  Sterimol/B3: 5.93665
  Sterimol/B4: 7.45671  Sterimol/L: 13.378 
 
 Surface and Volume Properties
  Accessible surface: 552.325  Positive charged surface: 358.507  Negative charged surface: 193.818  Volume: 338.375
  Hydrophobic surface: 486.308  Hydrophilic surface: 66.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.