MMsINC Database Search


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MMsINC code: MMs00876409

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+]1(CCc2[nH]c3c(cc(cc3)C)c2C1)Cc1ccccc1

InChI:

InChI=1/C19H20N2/c1-14-7-8-18-16(11-14)17-13-21(10-9-19(17)20-18)12-15-5-3-2-4-6-15/h2-8,11,20H,9-10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1497 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -4.10045	SlogP: 3.15029	Reactive groups: 0

Topological Properties
Globularity: 0.0619684	Sterimol/B1: 2.22473	Sterimol/B2: 3.54154	Sterimol/B3: 4.18882
Sterimol/B4: 6.62832	Sterimol/L: 16.9527

Surface and Volume Properties
Accessible surface: 542.271	Positive charged surface: 364.055	Negative charged surface: 173.091	Volume: 297.875
Hydrophobic surface: 496.899	Hydrophilic surface: 45.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00876410
CHEMDIV-ZINC02457666