MMsINC Database Search


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MMsINC code: MMs01145924

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccc(NC(=O)N(Cc2n(ccc2)Cc2cc(F)ccc2)CC=C)cc1

InChI:

InChI=1/C22H21ClFN3O/c1-2-12-27(22(28)25-20-10-8-18(23)9-11-20)16-21-7-4-13-26(21)15-17-5-3-6-19(24)14-17/h2-11,13-14H,1,12,15-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3529 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -4.87365	SlogP: 6.0818	Reactive groups: 0

Topological Properties
Globularity: 0.124525	Sterimol/B1: 2.37612	Sterimol/B2: 4.49887	Sterimol/B3: 5.11772
Sterimol/B4: 8.85249	Sterimol/L: 18.4676

Surface and Volume Properties
Accessible surface: 669.52	Positive charged surface: 326.977	Negative charged surface: 342.543	Volume: 376.625
Hydrophobic surface: 572.999	Hydrophilic surface: 96.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.