MMsINC Database Search


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MMsINC code: MMs00852444

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H14Cl2N2O/c18-13-5-6-15(19)14(11-13)17(22)20-8-10-21-9-7-12-3-1-2-4-16(12)21/h1-7,9,11H,8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1392 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -4.97784	SlogP: 4.6445	Reactive groups: 0

Topological Properties
Globularity: 0.071558	Sterimol/B1: 2.9933	Sterimol/B2: 4.8144	Sterimol/B3: 5.06639
Sterimol/B4: 6.27659	Sterimol/L: 16.8188

Surface and Volume Properties
Accessible surface: 567.864	Positive charged surface: 253.997	Negative charged surface: 308.023	Volume: 298.625
Hydrophobic surface: 517.976	Hydrophilic surface: 49.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.