MMsINC Database Search


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MMsINC code: MMs00022569

Type: Neutral
Formula: C₁₂H₁₄N+

SMILES:

[NH3+]C(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H13N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,13H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0808 kcal/mol

Physical Properties
Molecular Weight: 172.251 g/mol	logS: -3.2305	SlogP: 2.2382	Reactive groups: 0

Topological Properties
Globularity: 0.0787209	Sterimol/B1: 2.49081	Sterimol/B2: 4.08162	Sterimol/B3: 4.25188
Sterimol/B4: 4.36419	Sterimol/L: 12.3946

Surface and Volume Properties
Accessible surface: 391.699	Positive charged surface: 253.072	Negative charged surface: 127.562	Volume: 192
Hydrophobic surface: 308.866	Hydrophilic surface: 82.833

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

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

MMs00022570
ALFAAESAR-ZINC02146633