MMsINC Database Search


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MMsINC code: MMs00061321

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[nH+]1c2c([nH]c1CC(Cc1cc(cc(c1)C)C)C)cccc2

InChI:

InChI=1/C19H22N2/c1-13-8-14(2)10-16(9-13)11-15(3)12-19-20-17-6-4-5-7-18(17)21-19/h4-10,15H,11-12H2,1-3H3,(H,20,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0753 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -5.45469	SlogP: 4.02008	Reactive groups: 0

Topological Properties
Globularity: 0.0676752	Sterimol/B1: 2.40619	Sterimol/B2: 2.50535	Sterimol/B3: 4.99767
Sterimol/B4: 6.89022	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 578.26	Positive charged surface: 386.899	Negative charged surface: 191.361	Volume: 308.375
Hydrophobic surface: 502.105	Hydrophilic surface: 76.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00061322
ASINEX-ZINC00035492