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FDA-ZINC01482035

 MMsINC code: MMs01725438
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+](CCCN1c2c(cccc2)C(c2c1cccc2)(C)C)(C)C
InChI:   InChI=1/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.39929  SlogP: 2.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872602  Sterimol/B1: 2.23345  Sterimol/B2: 4.99381  Sterimol/B3: 6.12429
  Sterimol/B4: 6.21933  Sterimol/L: 14.421 
 
 Surface and Volume Properties
  Accessible surface: 567.753  Positive charged surface: 424.422  Negative charged surface: 143.331  Volume: 330.75
  Hydrophobic surface: 475.85  Hydrophilic surface: 91.903
 
 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


MMs01725439
FDA-ZINC01482035