MMsINC Database Search


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MMsINC code: MMs02638646

Type: Neutral
Formula: C₁₇H₁₈ClFN₂

SMILES:

Clc1ccccc1N1CCN(CC1)Cc1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.467 kcal/mol

Physical Properties
Molecular Weight: 304.796 g/mol	logS: -4.15619	SlogP: 4.0677	Reactive groups: 0

Topological Properties
Globularity: 0.114616	Sterimol/B1: 2.50932	Sterimol/B2: 3.14697	Sterimol/B3: 4.91504
Sterimol/B4: 5.73626	Sterimol/L: 15.4711

Surface and Volume Properties
Accessible surface: 530.083	Positive charged surface: 310.481	Negative charged surface: 219.601	Volume: 288.75
Hydrophobic surface: 513.567	Hydrophilic surface: 16.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02638647
PUBCHEM-ZINC00199646