MMsINC Database Search


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MMsINC code: MMs00978845

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccccc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0522 kcal/mol

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

Topological Properties
Globularity: 0.189028	Sterimol/B1: 2.48217	Sterimol/B2: 3.86961	Sterimol/B3: 5.30757
Sterimol/B4: 7.46343	Sterimol/L: 12.8297

Surface and Volume Properties
Accessible surface: 508.602	Positive charged surface: 269.781	Negative charged surface: 238.822	Volume: 294.875
Hydrophobic surface: 472.083	Hydrophilic surface: 36.519

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.