MMsINC Database Search


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MMsINC code: MMs01701171

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1c(NC(=O)CNc2cc(ccc2)C(=O)C)cccc1Cl

InChI:

InChI=1/C16H14Cl2N2O2/c1-10(21)11-4-2-5-12(8-11)19-9-15(22)20-14-7-3-6-13(17)16(14)18/h2-8,19H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8373 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -4.95862	SlogP: 4.2466	Reactive groups: 0

Topological Properties
Globularity: 0.0127474	Sterimol/B1: 2.9428	Sterimol/B2: 3.03825	Sterimol/B3: 3.34639
Sterimol/B4: 5.54442	Sterimol/L: 18.7343

Surface and Volume Properties
Accessible surface: 574.565	Positive charged surface: 270.305	Negative charged surface: 304.26	Volume: 293.625
Hydrophobic surface: 475.019	Hydrophilic surface: 99.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.