MMsINC Database Search


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MMsINC code: MMs00900468

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3O2/c1-28-19-15(22)10-13(11-16(19)23)21(27)24-14-6-4-5-12(9-14)20-25-17-7-2-3-8-18(17)26-20/h2-11H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2787 kcal/mol

Physical Properties
Molecular Weight: 412.276 g/mol	logS: -7.97919	SlogP: 5.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0192054	Sterimol/B1: 2.41981	Sterimol/B2: 3.75501	Sterimol/B3: 4.72326
Sterimol/B4: 8.31375	Sterimol/L: 19.4856

Surface and Volume Properties
Accessible surface: 663.244	Positive charged surface: 332.871	Negative charged surface: 330.373	Volume: 359.75
Hydrophobic surface: 582.415	Hydrophilic surface: 80.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.