MMsINC Database Search


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MMsINC code: MMs01234902

Type: Neutral
Formula: C₂₀H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc(nc2c1cccc2)-c1occc1

InChI:

InChI=1/C20H12Cl2N2O2/c21-12-7-8-17(15(22)10-12)24-20(25)14-11-18(19-6-3-9-26-19)23-16-5-2-1-4-13(14)16/h1-11H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8803 kcal/mol

Physical Properties
Molecular Weight: 383.234 g/mol	logS: -7.37462	SlogP: 6.0539	Reactive groups: 0

Topological Properties
Globularity: 0.0141363	Sterimol/B1: 2.43269	Sterimol/B2: 3.00499	Sterimol/B3: 3.13903
Sterimol/B4: 10.6838	Sterimol/L: 17.1422

Surface and Volume Properties
Accessible surface: 604.956	Positive charged surface: 242.881	Negative charged surface: 356.54	Volume: 331
Hydrophobic surface: 554.573	Hydrophilic surface: 50.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.