MMsINC Database Search


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MMsINC code: MMs00434493

Type: Ionized
Formula: C₁₈H₁₉ClFN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccccc1F

InChI:

InChI=1/C18H18ClFN2O/c19-15-7-5-14(6-8-15)13-21-9-11-22(12-10-21)18(23)16-3-1-2-4-17(16)20/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3947 kcal/mol

Physical Properties
Molecular Weight: 333.814 g/mol	logS: -4.24453	SlogP: 2.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0736773	Sterimol/B1: 3.20111	Sterimol/B2: 3.86313	Sterimol/B3: 4.1681
Sterimol/B4: 4.24576	Sterimol/L: 18.3579

Surface and Volume Properties
Accessible surface: 561.529	Positive charged surface: 325.019	Negative charged surface: 236.51	Volume: 315.875
Hydrophobic surface: 509.524	Hydrophilic surface: 52.005

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

search links for this molecule:

Parent related molecule:

MMs00434492
ASINEX-ZINC05007138