MMsINC Database Search


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MMsINC code: MMs00978949

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1cc(ccc1)C1N2C(CCC2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C18H16ClFN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7126 kcal/mol

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

Topological Properties
Globularity: 0.189328	Sterimol/B1: 3.02532	Sterimol/B2: 3.63911	Sterimol/B3: 4.26552
Sterimol/B4: 8.21843	Sterimol/L: 12.581

Surface and Volume Properties
Accessible surface: 526.941	Positive charged surface: 267.689	Negative charged surface: 259.252	Volume: 294.5
Hydrophobic surface: 500.893	Hydrophilic surface: 26.048

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.