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CHEMBRIDGE-ZINC01227292

 MMsINC code: MMs00691114
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1C)Cc1ccc(cc1)CC
InChI:   InChI=1/C20H26N2/c1-3-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.25214  SlogP: 2.72889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643189  Sterimol/B1: 3.53698  Sterimol/B2: 4.10903  Sterimol/B3: 4.33491
  Sterimol/B4: 4.37778  Sterimol/L: 18.9049 
 
 Surface and Volume Properties
  Accessible surface: 586.732  Positive charged surface: 420.043  Negative charged surface: 166.69  Volume: 330.25
  Hydrophobic surface: 535.168  Hydrophilic surface: 51.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00691115
CHEMBRIDGE-ZINC01227292