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NCID-ZINC01719646

MMsINC code: MMs02344762

Type: Tautomer
Formula: C₈H₁₄N₂+2

SMILES:

[nH+]1ccccc1[N+](C)(C)C

InChI:

InChI=1/C8H13N2/c1-10(2,3)8-6-4-5-7-9-8/h4-7H,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0283 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.214 g/mol	logS: -0.21064	SlogP: 0.6974	Reactive groups: 0

Topological Properties
Globularity: 0.193354	Sterimol/B1: 2.36134	Sterimol/B2: 2.89595	Sterimol/B3: 4.40165
Sterimol/B4: 4.87693	Sterimol/L: 10.0693

Surface and Volume Properties
Accessible surface: 339.71	Positive charged surface: 290.393	Negative charged surface: 49.3171	Volume: 159.625
Hydrophobic surface: 252.446	Hydrophilic surface: 87.264

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

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Parent related molecule:

MMs02344761
NCID-ZINC01719646