MMsINC Database Search


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MMsINC code: MMs00978742

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)CC)ccc1Cl

InChI:

InChI=1/C20H20Cl2N2O/c1-2-13-5-7-14(8-6-13)19-23-11-3-4-18(23)20(25)24(19)15-9-10-16(21)17(22)12-15/h5-10,12,18-19H,2-4,11H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1854 kcal/mol

Physical Properties
Molecular Weight: 375.299 g/mol	logS: -6.18644	SlogP: 5.16107	Reactive groups: 0

Topological Properties
Globularity: 0.159552	Sterimol/B1: 2.71058	Sterimol/B2: 5.2198	Sterimol/B3: 5.672
Sterimol/B4: 8.32311	Sterimol/L: 13.6416

Surface and Volume Properties
Accessible surface: 596	Positive charged surface: 317.111	Negative charged surface: 278.889	Volume: 344.875
Hydrophobic surface: 545.454	Hydrophilic surface: 50.546

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.