MMsINC Database Search


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MMsINC code: MMs00096867

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1cc(ccc1)CN1CCN(CC1)C(=O)c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7167 kcal/mol

Physical Properties
Molecular Weight: 332.806 g/mol	logS: -4.26892	SlogP: 3.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0647627	Sterimol/B1: 2.66392	Sterimol/B2: 2.87085	Sterimol/B3: 4.29314
Sterimol/B4: 5.97603	Sterimol/L: 16.902

Surface and Volume Properties
Accessible surface: 569.51	Positive charged surface: 317.261	Negative charged surface: 252.249	Volume: 309
Hydrophobic surface: 530.965	Hydrophilic surface: 38.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00096868
ASINEX-ZINC00239701