MMsINC Database Search


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MMsINC code: MMs02938737

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCCCC)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H16Cl2N2O2/c1-2-3-7-22-15-13(17)8-11(9-14(15)18)16(21)20-12-5-4-6-19-10-12/h4-6,8-10H,2-3,7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9308 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -4.65989	SlogP: 4.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0215198	Sterimol/B1: 2.75294	Sterimol/B2: 3.78165	Sterimol/B3: 4.04472
Sterimol/B4: 5.46462	Sterimol/L: 19.5811

Surface and Volume Properties
Accessible surface: 586.213	Positive charged surface: 336.529	Negative charged surface: 249.684	Volume: 302.125
Hydrophobic surface: 505.161	Hydrophilic surface: 81.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.