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PUBCHEM-ZINC05379653

 MMsINC code: MMs03252146
Type: Neutral
Formula: C22H22N3+
SMILES:   [n+]1(nn(c2cc(C)c(cc12)C)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H22N3/c1-17-13-21-22(14-18(17)2)25(16-20-11-7-4-8-12-20)23-24(21)15-19-9-5-3-6-10-19/h3-14H,15-16H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.439 g/mol  logS: -5.40393  SlogP: 4.57004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10415  Sterimol/B1: 2.24152  Sterimol/B2: 2.88626  Sterimol/B3: 4.6307
  Sterimol/B4: 9.47611  Sterimol/L: 15.6211 
 
 Surface and Volume Properties
  Accessible surface: 606.71  Positive charged surface: 373.999  Negative charged surface: 232.711  Volume: 344.5
  Hydrophobic surface: 574.759  Hydrophilic surface: 31.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.