MMsINC Database Search


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MMsINC code: MMs02644519

Type: Ionized
Formula: C₁₇H₁₉ClFN₂+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C17H18ClFN2/c18-15-5-3-4-14(12-15)13-20-8-10-21(11-9-20)17-7-2-1-6-16(17)19/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6106 kcal/mol

Physical Properties
Molecular Weight: 305.804 g/mol	logS: -4.1318	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0664594	Sterimol/B1: 3.21169	Sterimol/B2: 3.83365	Sterimol/B3: 3.8689
Sterimol/B4: 5.57297	Sterimol/L: 16.1898

Surface and Volume Properties
Accessible surface: 544.038	Positive charged surface: 324.284	Negative charged surface: 219.754	Volume: 297.875
Hydrophobic surface: 510.78	Hydrophilic surface: 33.258

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:

MMs02644518
PUBCHEM-ZINC00240249