MMsINC Database Search


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MMsINC code: MMs00750348

Type: Neutral
Formula: C₂₀H₁₄ClIN₂O₂

SMILES:

Ic1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccccc1Cl

InChI:

InChI=1/C20H14ClIN2O2/c21-15-9-3-6-12-18(15)24-20(26)14-8-2-5-11-17(14)23-19(25)13-7-1-4-10-16(13)22/h1-12H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.193 kcal/mol

Physical Properties
Molecular Weight: 476.701 g/mol	logS: -7.05067	SlogP: 5.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0275148	Sterimol/B1: 2.42835	Sterimol/B2: 3.2872	Sterimol/B3: 3.67309
Sterimol/B4: 9.6879	Sterimol/L: 16.0315

Surface and Volume Properties
Accessible surface: 628.252	Positive charged surface: 267.459	Negative charged surface: 360.793	Volume: 350.875
Hydrophobic surface: 594.333	Hydrophilic surface: 33.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.