MMsINC Database Search


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MMsINC code: MMs02597127

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O

SMILES:

Clc1cc(NCC(=O)Nc2ccc(Cl)cc2C)ccc1C

InChI:

InChI=1/C16H16Cl2N2O/c1-10-3-5-13(8-14(10)18)19-9-16(21)20-15-6-4-12(17)7-11(15)2/h3-8,19H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4588 kcal/mol

Physical Properties
Molecular Weight: 323.223 g/mol	logS: -4.96729	SlogP: 4.66084	Reactive groups: 0

Topological Properties
Globularity: 0.0127405	Sterimol/B1: 2.64108	Sterimol/B2: 2.69337	Sterimol/B3: 4.32986
Sterimol/B4: 4.78572	Sterimol/L: 18.495

Surface and Volume Properties
Accessible surface: 569.42	Positive charged surface: 276.027	Negative charged surface: 293.394	Volume: 294.625
Hydrophobic surface: 515.381	Hydrophilic surface: 54.039

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.