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MMsINC code: MMs01741003

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1c2n(cc1-c1ccc(cc1)C)CCCC2

InChI:

InChI=1/C14H16N2/c1-11-5-7-12(8-6-11)13-10-16-9-3-2-4-14(16)15-13/h5-8,10H,2-4,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6263 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -3.14705	SlogP: 2.88029	Reactive groups: 0

Topological Properties
Globularity: 0.0283819	Sterimol/B1: 2.98304	Sterimol/B2: 3.00565	Sterimol/B3: 3.56701
Sterimol/B4: 3.72697	Sterimol/L: 14.7175

Surface and Volume Properties
Accessible surface: 456.176	Positive charged surface: 341.035	Negative charged surface: 115.14	Volume: 229.75
Hydrophobic surface: 402.855	Hydrophilic surface: 53.321

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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Ions/Tautomers related molecules

MMs01741004
IBS-ZINC00500583