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CHEMBRIDGE-ZINC04980253

 MMsINC code: MMs00817712
Type: Neutral
Formula: C22H35N2+
SMILES:   [NH+]1(CCN(CC1)c1ccc(cc1)C)CCC=1C(CCCC=1C)(C)C
InChI:   InChI=1/C22H34N2/c1-18-7-9-20(10-8-18)24-16-14-23(15-17-24)13-11-21-19(2)6-5-12-22(21,3)4/h7-10H,5-6,11-17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.536 g/mol  logS: -5.13674  SlogP: 3.61662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456419  Sterimol/B1: 2.9229  Sterimol/B2: 3.63851  Sterimol/B3: 4.38737
  Sterimol/B4: 5.71082  Sterimol/L: 19.3645 
 
 Surface and Volume Properties
  Accessible surface: 643.561  Positive charged surface: 490.011  Negative charged surface: 153.55  Volume: 376.25
  Hydrophobic surface: 582.311  Hydrophilic surface: 61.25
 
 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


MMs00817713
CHEMBRIDGE-ZINC04980253