MMsINC Database Search


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MMsINC code: MMs00937558

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1cc(Nc2ncc(c3c2cccc3)C(=O)Nc2ccccc2OC)ccc1C

InChI:

InChI=1/C24H20ClN3O2/c1-15-11-12-16(13-20(15)25)27-23-18-8-4-3-7-17(18)19(14-26-23)24(29)28-21-9-5-6-10-22(21)30-2/h3-14H,1-2H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.041 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.85133	SlogP: 6.20112	Reactive groups: 0

Topological Properties
Globularity: 0.0233061	Sterimol/B1: 2.51822	Sterimol/B2: 2.73182	Sterimol/B3: 3.57531
Sterimol/B4: 10.7756	Sterimol/L: 17.9518

Surface and Volume Properties
Accessible surface: 686.753	Positive charged surface: 400.276	Negative charged surface: 276.977	Volume: 388.875
Hydrophobic surface: 637.118	Hydrophilic surface: 49.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.