MMsINC Database Search


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MMsINC code: MMs02241838

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[NH+](=C\Nc1ccc(cc1C)C)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1768 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -2.18802	SlogP: 0.45404	Reactive groups: 0

Topological Properties
Globularity: 0.0502299	Sterimol/B1: 2.64489	Sterimol/B2: 2.69448	Sterimol/B3: 2.87338
Sterimol/B4: 6.14996	Sterimol/L: 12.3756

Surface and Volume Properties
Accessible surface: 399.261	Positive charged surface: 304.467	Negative charged surface: 94.794	Volume: 185.625
Hydrophobic surface: 323.87	Hydrophilic surface: 75.391

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: no related molecules available.