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IBS-ZINC04027358

 MMsINC code: MMs01875267
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]12C(C3C(CC(=CC3)C)C1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C19H22N2/c1-12-6-7-14-13(10-12)11-21-9-8-16-15-4-2-3-5-17(15)20-18(16)19(14)21/h2-6,13-14,19-20H,7-11H2,1H3/p+1/t13-,14+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -2.90903  SlogP: 2.73157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483282  Sterimol/B1: 2.55656  Sterimol/B2: 3.54947  Sterimol/B3: 3.91301
  Sterimol/B4: 6.61543  Sterimol/L: 15.9231 
 
 Surface and Volume Properties
  Accessible surface: 518.136  Positive charged surface: 375.864  Negative charged surface: 136.691  Volume: 297.875
  Hydrophobic surface: 465.214  Hydrophilic surface: 52.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01875268
IBS-ZINC04027358