MMsINC Database Search


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MMsINC code: MMs02354280

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH3+]C(CC1CC1)Cc1ccccc1

InChI:

InChI=1/C12H17N/c13-12(9-11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4732 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.54426	SlogP: 1.63967	Reactive groups: 0

Topological Properties
Globularity: 0.100657	Sterimol/B1: 2.83508	Sterimol/B2: 3.54757	Sterimol/B3: 3.6411
Sterimol/B4: 3.92489	Sterimol/L: 13.6882

Surface and Volume Properties
Accessible surface: 419.759	Positive charged surface: 292.785	Negative charged surface: 126.973	Volume: 205.375
Hydrophobic surface: 344.75	Hydrophilic surface: 75.009

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:

Ions/Tautomers related molecules

MMs02354281
NCID-ZINC01731388