MMsINC Database Search


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MMsINC code: MMs01735095

Type: Tautomer
Formula: C₁₇H₂₀N₃+

SMILES:

[nH+]1c2c(n(C)c1CNc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C17H19N3/c1-12-8-9-14(10-13(12)2)18-11-17-19-15-6-4-5-7-16(15)20(17)3/h4-10,18H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0802 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.01822	SlogP: 3.84694	Reactive groups: 0

Topological Properties
Globularity: 0.0822205	Sterimol/B1: 3.26724	Sterimol/B2: 4.15868	Sterimol/B3: 4.17974
Sterimol/B4: 4.57177	Sterimol/L: 16.7292

Surface and Volume Properties
Accessible surface: 540.01	Positive charged surface: 366.994	Negative charged surface: 173.016	Volume: 285.875
Hydrophobic surface: 460.154	Hydrophilic surface: 79.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01735094
IBS-ZINC00348694