MMsINC Database Search


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MMsINC code: MMs01771656

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[NH+]1(CCc2c([nH]c3c2cccc3)C1)C

InChI:

InChI=1/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3518 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -1.85863	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0364582	Sterimol/B1: 2.50163	Sterimol/B2: 3.07378	Sterimol/B3: 3.63221
Sterimol/B4: 4.28395	Sterimol/L: 12.9198

Surface and Volume Properties
Accessible surface: 399.84	Positive charged surface: 302.563	Negative charged surface: 91.7009	Volume: 200.5
Hydrophobic surface: 325.628	Hydrophilic surface: 74.212

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

MMs01771657
IBS-ZINC01649427