MMsINC Database Search


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MMsINC code: MMs01150104

Type: Neutral
Formula: C₂₄H₂₀ClFN₂O

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1ccccc1F)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H20ClFN2O/c25-20-11-9-17(10-12-20)24(29)28(16-19-5-1-3-7-22(19)26)14-13-18-15-27-23-8-4-2-6-21(18)23/h1-12,15,27H,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.254 kcal/mol

Physical Properties
Molecular Weight: 406.888 g/mol	logS: -6.34146	SlogP: 6.11187	Reactive groups: 0

Topological Properties
Globularity: 0.113255	Sterimol/B1: 2.19073	Sterimol/B2: 2.8483	Sterimol/B3: 4.90819
Sterimol/B4: 12.1834	Sterimol/L: 14.3219

Surface and Volume Properties
Accessible surface: 633.938	Positive charged surface: 310.037	Negative charged surface: 319.055	Volume: 380.5
Hydrophobic surface: 560.654	Hydrophilic surface: 73.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.