MMsINC Database Search


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MMsINC code: MMs01239876

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1cc(NC(=O)c2ccc(F)cc2)c(N2CCCCC2)cc1

InChI:

InChI=1/C18H18ClFN2O/c19-14-6-9-17(22-10-2-1-3-11-22)16(12-14)21-18(23)13-4-7-15(20)8-5-13/h4-9,12H,1-3,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.708 kcal/mol

Physical Properties
Molecular Weight: 332.806 g/mol	logS: -5.0657	SlogP: 4.7217	Reactive groups: 0

Topological Properties
Globularity: 0.0893881	Sterimol/B1: 3.30996	Sterimol/B2: 4.05955	Sterimol/B3: 5.94523
Sterimol/B4: 7.00611	Sterimol/L: 13.6038

Surface and Volume Properties
Accessible surface: 560.56	Positive charged surface: 307.592	Negative charged surface: 252.968	Volume: 306.125
Hydrophobic surface: 519.863	Hydrophilic surface: 40.697

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.