MMsINC Database Search


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MMsINC code: MMs00978847

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(F)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2365 kcal/mol

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

Topological Properties
Globularity: 0.191211	Sterimol/B1: 2.52024	Sterimol/B2: 4.0156	Sterimol/B3: 5.28407
Sterimol/B4: 7.56027	Sterimol/L: 12.8366

Surface and Volume Properties
Accessible surface: 511.545	Positive charged surface: 273.612	Negative charged surface: 237.933	Volume: 293.875
Hydrophobic surface: 474.162	Hydrophilic surface: 37.383

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.