MMsINC Database Search


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MMsINC code: MMs02862797

Type: Ionized
Formula: C₁₆H₂₁FN₃+

SMILES:

Fc1ccc(cc1)CN(CC[NH+](C)C)c1ncccc1

InChI:

InChI=1/C16H20FN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4536 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -2.30179	SlogP: 1.6382	Reactive groups: 0

Topological Properties
Globularity: 0.106284	Sterimol/B1: 2.943	Sterimol/B2: 3.44358	Sterimol/B3: 3.86675
Sterimol/B4: 9.30429	Sterimol/L: 13.6477

Surface and Volume Properties
Accessible surface: 538.15	Positive charged surface: 386.824	Negative charged surface: 151.326	Volume: 287.5
Hydrophobic surface: 466.075	Hydrophilic surface: 72.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02862796
PUBCHEM-ZINC02040684