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MMsINC code: MMs02272015

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[NH2+]=C(N(CC)c1ccccc1)C

InChI:

InChI=1/C10H14N2/c1-3-12(9(2)11)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7801 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -1.99192	SlogP: 0.6904	Reactive groups: 1

Topological Properties
Globularity: 0.217273	Sterimol/B1: 3.30373	Sterimol/B2: 3.35314	Sterimol/B3: 3.75163
Sterimol/B4: 5.5706	Sterimol/L: 10.9045

Surface and Volume Properties
Accessible surface: 381.678	Positive charged surface: 263.073	Negative charged surface: 118.605	Volume: 186.5
Hydrophobic surface: 300.187	Hydrophilic surface: 81.491

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

MMs02272016
NCID-ZINC01625185