MMsINC Database Search


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MMsINC code: MMs00978953

Type: Neutral
Formula: C₁₈H₁₅Cl₂FN₂O

SMILES:

Clc1cc(ccc1Cl)C1N2C(CCC2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C18H15Cl2FN2O/c19-14-8-3-11(10-15(14)20)17-22-9-1-2-16(22)18(24)23(17)13-6-4-12(21)5-7-13/h3-8,10,16-17H,1-2,9H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7142 kcal/mol

Physical Properties
Molecular Weight: 365.235 g/mol	logS: -5.49228	SlogP: 4.7378	Reactive groups: 0

Topological Properties
Globularity: 0.191893	Sterimol/B1: 2.84531	Sterimol/B2: 3.0226	Sterimol/B3: 4.45253
Sterimol/B4: 9.75516	Sterimol/L: 12.6

Surface and Volume Properties
Accessible surface: 548.873	Positive charged surface: 254.899	Negative charged surface: 293.973	Volume: 310.375
Hydrophobic surface: 522.337	Hydrophilic surface: 26.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.