MMsINC Database Search


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MMsINC code: MMs01726499

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂

SMILES:

Clc1ccccc1C12N(CC(=O)Nc3c1cc(Cl)cc3)COC2

InChI:

InChI=1/C17H14Cl2N2O2/c18-11-5-6-15-13(7-11)17(12-3-1-2-4-14(12)19)9-23-10-21(17)8-16(22)20-15/h1-7H,8-10H2,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=247.268 kcal/mol

Physical Properties
Molecular Weight: 349.217 g/mol	logS: -4.84072	SlogP: 3.7903	Reactive groups: 0

Topological Properties
Globularity: 0.432873	Sterimol/B1: 3.33977	Sterimol/B2: 4.48604	Sterimol/B3: 4.60823
Sterimol/B4: 6.15356	Sterimol/L: 12.2526

Surface and Volume Properties
Accessible surface: 480.002	Positive charged surface: 245.003	Negative charged surface: 234.999	Volume: 285.625
Hydrophobic surface: 386.228	Hydrophilic surface: 93.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.