MMsINC Database Search


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MMsINC code: MMs02638647

Type: Ionized
Formula: C₁₇H₁₉ClFN₂+

SMILES:

Clc1ccccc1N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9425 kcal/mol

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

Topological Properties
Globularity: 0.0903181	Sterimol/B1: 2.45628	Sterimol/B2: 3.45641	Sterimol/B3: 4.62979
Sterimol/B4: 5.10818	Sterimol/L: 16.4265

Surface and Volume Properties
Accessible surface: 528.454	Positive charged surface: 321.293	Negative charged surface: 207.161	Volume: 297
Hydrophobic surface: 499.21	Hydrophilic surface: 29.244

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

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Parent related molecule:

MMs02638646
PUBCHEM-ZINC00199646