MMsINC Database Search


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MMsINC code: MMs01753855

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1CC(C)C)cccc2

InChI:

InChI=1/C19H22N2/c1-15(2)14-19-20-17-10-6-7-11-18(17)21(19)13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7629 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -4.72807	SlogP: 4.16294	Reactive groups: 0

Topological Properties
Globularity: 0.0697753	Sterimol/B1: 2.14556	Sterimol/B2: 3.15741	Sterimol/B3: 3.31716
Sterimol/B4: 10.6907	Sterimol/L: 14.4419

Surface and Volume Properties
Accessible surface: 554.133	Positive charged surface: 354.77	Negative charged surface: 199.363	Volume: 310.5
Hydrophobic surface: 480.397	Hydrophilic surface: 73.736

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01753856
IBS-ZINC00550254