MMsINC Database Search


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MMsINC code: MMs00200949

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1ccccc1C(NC(=O)CC)c1cc(Cl)c2c(nccc2)c1O

InChI:

InChI=1/C19H16Cl2N2O2/c1-2-16(24)23-17(11-6-3-4-8-14(11)20)13-10-15(21)12-7-5-9-22-18(12)19(13)25/h3-10,17,25H,2H2,1H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9806 kcal/mol

Physical Properties
Molecular Weight: 375.255 g/mol	logS: -5.20321	SlogP: 4.9583	Reactive groups: 0

Topological Properties
Globularity: 0.12258	Sterimol/B1: 2.18955	Sterimol/B2: 3.61932	Sterimol/B3: 5.10238
Sterimol/B4: 9.44726	Sterimol/L: 14.7661

Surface and Volume Properties
Accessible surface: 590.19	Positive charged surface: 306.224	Negative charged surface: 278.82	Volume: 330.125
Hydrophobic surface: 483.425	Hydrophilic surface: 106.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.