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FDA-ZINC00968264

 MMsINC code: MMs01725393
Type: Neutral
Formula: C21H22N+
SMILES:   [NH+]1(CCC(CC1)=C1c2c(C=Cc3c1cccc3)cccc2)C
InChI:   InChI=1/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.414 g/mol  logS: -4.0393  SlogP: 3.09809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280757  Sterimol/B1: 3.51755  Sterimol/B2: 4.90288  Sterimol/B3: 6.05348
  Sterimol/B4: 6.0581  Sterimol/L: 11.6789 
 
 Surface and Volume Properties
  Accessible surface: 535.8  Positive charged surface: 387.326  Negative charged surface: 148.474  Volume: 312.875
  Hydrophobic surface: 490.038  Hydrophilic surface: 45.762
 
 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


MMs01725394
FDA-ZINC00968264