MMsINC Database Search


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MMsINC code: MMs02150254

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)COC=1c2nc(cn2C=CC=1)-c1ccc(cc1)C

InChI:

InChI=1/C21H16Cl2N2O/c1-14-4-7-16(8-5-14)19-12-25-10-2-3-20(21(25)24-19)26-13-15-6-9-17(22)18(23)11-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9455 kcal/mol

Physical Properties
Molecular Weight: 383.278 g/mol	logS: -6.80771	SlogP: 6.47372	Reactive groups: 0

Topological Properties
Globularity: 0.0381729	Sterimol/B1: 3.68441	Sterimol/B2: 4.07284	Sterimol/B3: 4.67641
Sterimol/B4: 9.02583	Sterimol/L: 17.4969

Surface and Volume Properties
Accessible surface: 654.572	Positive charged surface: 300.838	Negative charged surface: 353.734	Volume: 350.125
Hydrophobic surface: 618.677	Hydrophilic surface: 35.895

Pharmacophoric Properties
Hydrogen bond donors: 0	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.