MMsINC Database Search


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MMsINC code: MMs00978981

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C18H16ClFN2O/c19-13-5-9-15(10-6-13)22-17(12-3-7-14(20)8-4-12)21-11-1-2-16(21)18(22)23/h3-10,16-17H,1-2,11H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7929 kcal/mol

Physical Properties
Molecular Weight: 330.79 g/mol	logS: -4.75799	SlogP: 4.0844	Reactive groups: 0

Topological Properties
Globularity: 0.188337	Sterimol/B1: 3.44661	Sterimol/B2: 3.8583	Sterimol/B3: 5.02858
Sterimol/B4: 6.71204	Sterimol/L: 13.5533

Surface and Volume Properties
Accessible surface: 523.682	Positive charged surface: 268.223	Negative charged surface: 255.46	Volume: 296.75
Hydrophobic surface: 498.232	Hydrophilic surface: 25.45

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.