MMsINC Database Search


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MMsINC code: MMs00523483

Type: Neutral
Formula: C₁₈H₁₅Cl₂FN₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCCc1c2cc(F)ccc2[nH]c1C

InChI:

InChI=1/C18H15Cl2FN2O/c1-10-13(15-9-12(21)3-5-17(15)23-10)6-7-22-18(24)14-4-2-11(19)8-16(14)20/h2-5,8-9,23H,6-7H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8262 kcal/mol

Physical Properties
Molecular Weight: 365.235 g/mol	logS: -5.72723	SlogP: 4.89469	Reactive groups: 0

Topological Properties
Globularity: 0.066973	Sterimol/B1: 2.0928	Sterimol/B2: 3.81485	Sterimol/B3: 5.14176
Sterimol/B4: 8.58538	Sterimol/L: 18.1294

Surface and Volume Properties
Accessible surface: 591.563	Positive charged surface: 266.715	Negative charged surface: 319.853	Volume: 319
Hydrophobic surface: 529.872	Hydrophilic surface: 61.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.