MMsINC Database Search


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MMsINC code: MMs00604018

Type: Tautomer
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(C)c1CNc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H17N3/c1-12-7-9-13(10-8-12)17-11-16-18-14-5-3-4-6-15(14)19(16)2/h3-10,17H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5231 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.5443	SlogP: 3.53852	Reactive groups: 0

Topological Properties
Globularity: 0.0590963	Sterimol/B1: 3.60697	Sterimol/B2: 3.61482	Sterimol/B3: 4.27936
Sterimol/B4: 4.33788	Sterimol/L: 16.7861

Surface and Volume Properties
Accessible surface: 517.615	Positive charged surface: 352.647	Negative charged surface: 164.968	Volume: 267.125
Hydrophobic surface: 436.68	Hydrophilic surface: 80.935

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:

MMs00604017
CHEMBRIDGE-ZINC00301578