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FDA-ZINC00968257

 MMsINC code: MMs01725390
Type: Neutral
Formula: C20H24N+
SMILES:   [NH+](CCC=C1c2c(CCc3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.419 g/mol  logS: -4.24297  SlogP: 2.56873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146887  Sterimol/B1: 3.2487  Sterimol/B2: 4.69996  Sterimol/B3: 4.84135
  Sterimol/B4: 6.97566  Sterimol/L: 14.3182 
 
 Surface and Volume Properties
  Accessible surface: 552.644  Positive charged surface: 409.466  Negative charged surface: 143.178  Volume: 313.875
  Hydrophobic surface: 494.901  Hydrophilic surface: 57.743
 
 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


MMs01725391
FDA-ZINC00968257