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MMsINC code: MMs03148359

Type: Ionized
Formula: C₁₅H₁₆ClFN+

SMILES:

Clc1cccc(F)c1C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C15H15ClFN/c1-11(12-6-3-2-4-7-12)18-10-13-14(16)8-5-9-15(13)17/h2-9,11,18H,10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5114 kcal/mol

Physical Properties
Molecular Weight: 264.751 g/mol	logS: -4.22537	SlogP: 3.6656	Reactive groups: 0

Topological Properties
Globularity: 0.165707	Sterimol/B1: 2.01218	Sterimol/B2: 2.91444	Sterimol/B3: 4.89496
Sterimol/B4: 6.17025	Sterimol/L: 14.0553

Surface and Volume Properties
Accessible surface: 489.794	Positive charged surface: 259.489	Negative charged surface: 230.305	Volume: 259.75
Hydrophobic surface: 456.743	Hydrophilic surface: 33.051

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:

MMs03148358
PUBCHEM-ZINC04657456