MMsINC Database Search


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MMsINC code: MMs02651276

Type: Ionized
Formula: C₁₈H₂₂FN₂+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C18H21FN2/c1-15-6-2-5-9-18(15)21-12-10-20(11-13-21)14-16-7-3-4-8-17(16)19/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2148 kcal/mol

Physical Properties
Molecular Weight: 285.386 g/mol	logS: -3.55798	SlogP: 2.30562	Reactive groups: 0

Topological Properties
Globularity: 0.0830758	Sterimol/B1: 2.10432	Sterimol/B2: 3.12401	Sterimol/B3: 4.26054
Sterimol/B4: 6.46536	Sterimol/L: 16.4709

Surface and Volume Properties
Accessible surface: 534.777	Positive charged surface: 353.415	Negative charged surface: 181.363	Volume: 298.25
Hydrophobic surface: 509.96	Hydrophilic surface: 24.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02651275
PUBCHEM-ZINC00294224