MMsINC Database Search


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MMsINC code: MMs00651017

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-18(20(25-27-12)19-16(22)7-4-8-17(19)23)21(26)24-15-10-9-13-5-2-3-6-14(13)11-15/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.738 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.05625	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.113372	Sterimol/B1: 2.32878	Sterimol/B2: 3.69704	Sterimol/B3: 4.98671
Sterimol/B4: 10.1103	Sterimol/L: 15.3529

Surface and Volume Properties
Accessible surface: 606.653	Positive charged surface: 259.234	Negative charged surface: 337.564	Volume: 347.75
Hydrophobic surface: 565.889	Hydrophilic surface: 40.764

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.