MMsINC Database Search


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MMsINC code: MMs02262801

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH+]1(C2CCC1c1c([nH]c3c1cccc3)C2)C

InChI:

InChI=1/C14H16N2/c1-16-9-6-7-13(16)14-10-4-2-3-5-11(10)15-12(14)8-9/h2-5,9,13,15H,6-8H2,1H3/p+1/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7132 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.41101	SlogP: 1.53767	Reactive groups: 0

Topological Properties
Globularity: 0.214905	Sterimol/B1: 2.02048	Sterimol/B2: 3.76021	Sterimol/B3: 4.34016
Sterimol/B4: 6.06354	Sterimol/L: 11.9322

Surface and Volume Properties
Accessible surface: 422.857	Positive charged surface: 318.989	Negative charged surface: 100.442	Volume: 223.875
Hydrophobic surface: 363.715	Hydrophilic surface: 59.142

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

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

MMs02262802
NCID-ZINC01612418