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CHEMBRIDGE-ZINC01227299

 MMsINC code: MMs00691120
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+]1(CCN(CC1)c1cccc(C)c1C)Cc1ccc(cc1)C
InChI:   InChI=1/C20H26N2/c1-16-7-9-19(10-8-16)15-21-11-13-22(14-12-21)20-6-4-5-17(2)18(20)3/h4-10H,11-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.21084  SlogP: 2.78336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816652  Sterimol/B1: 2.48112  Sterimol/B2: 3.40904  Sterimol/B3: 5.19962
  Sterimol/B4: 5.31259  Sterimol/L: 17.4008 
 
 Surface and Volume Properties
  Accessible surface: 585.922  Positive charged surface: 411.01  Negative charged surface: 174.912  Volume: 333.125
  Hydrophobic surface: 556.817  Hydrophilic surface: 29.105
 
 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


MMs00691121
CHEMBRIDGE-ZINC01227299