MMsINC Database Search


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MMsINC code: MMs02404470

Type: Tautomer
Formula: C₁₂H₁₈N+

SMILES:

[NH+]1(CC1c1ccccc1)CC(C)C

InChI:

InChI=1/C12H17N/c1-10(2)8-13-9-12(13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1135 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.11153	SlogP: 1.3777	Reactive groups: 1

Topological Properties
Globularity: 0.0878702	Sterimol/B1: 2.15997	Sterimol/B2: 3.00362	Sterimol/B3: 4.36174
Sterimol/B4: 5.16557	Sterimol/L: 13.5953

Surface and Volume Properties
Accessible surface: 426.992	Positive charged surface: 302.807	Negative charged surface: 124.185	Volume: 208.375
Hydrophobic surface: 379.975	Hydrophilic surface: 47.017

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

search links for this molecule:

Parent related molecule:

MMs02404469
NCID-ZINC04775902