MMsINC Database Search


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MMsINC code: MMs03011011

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O

SMILES:

Clc1ccc(cc1)\C=C(\C(=O)NCc1ccncc1)/c1ccc(F)cc1

InChI:

InChI=1/C21H16ClFN2O/c22-18-5-1-15(2-6-18)13-20(17-3-7-19(23)8-4-17)21(26)25-14-16-9-11-24-12-10-16/h1-13H,14H2,(H,25,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6152 kcal/mol

Physical Properties
Molecular Weight: 366.823 g/mol	logS: -5.35335	SlogP: 4.9975	Reactive groups: 0

Topological Properties
Globularity: 0.0947678	Sterimol/B1: 3.04337	Sterimol/B2: 3.55334	Sterimol/B3: 4.06162
Sterimol/B4: 7.62147	Sterimol/L: 17.184

Surface and Volume Properties
Accessible surface: 611.241	Positive charged surface: 335.897	Negative charged surface: 275.344	Volume: 338.125
Hydrophobic surface: 553.851	Hydrophilic surface: 57.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.