MMsINC Database Search


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MMsINC code: MMs02597129

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O

SMILES:

Clc1cc(C)c(NC(=O)CNc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C15H14Cl2N2O/c1-10-7-12(17)5-6-14(10)19-15(20)9-18-13-4-2-3-11(16)8-13/h2-8,18H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8681 kcal/mol

Physical Properties
Molecular Weight: 309.196 g/mol	logS: -4.80682	SlogP: 4.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0136885	Sterimol/B1: 2.16771	Sterimol/B2: 2.6052	Sterimol/B3: 3.19941
Sterimol/B4: 6.71526	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 540.271	Positive charged surface: 250.036	Negative charged surface: 290.234	Volume: 278.25
Hydrophobic surface: 487.968	Hydrophilic surface: 52.303

Pharmacophoric Properties
Hydrogen bond donors: 2	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.