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FDA-ZINC00968337

 MMsINC code: MMs01725411
Type: Neutral
Formula: C20H23N2+
SMILES:   [NH+]1(CCC(CC1)=C1c2c(CCc3c1nccc3)cccc2)C
InChI:   InChI=1/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.418 g/mol  logS: -2.86465  SlogP: 2.10783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250118  Sterimol/B1: 3.26  Sterimol/B2: 5.13168  Sterimol/B3: 5.98503
  Sterimol/B4: 6.17949  Sterimol/L: 11.9793 
 
 Surface and Volume Properties
  Accessible surface: 535.172  Positive charged surface: 409.217  Negative charged surface: 125.955  Volume: 314.625
  Hydrophobic surface: 478.794  Hydrophilic surface: 56.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01725412
FDA-ZINC00968337