MMsINC Database Search


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MMsINC code: MMs00661260

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C19H20Cl2N2O3/c1-12(2)10-22-19(25)13-4-3-5-15(8-13)23-18(24)11-26-17-7-6-14(20)9-16(17)21/h3-9,12H,10-11H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.579 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -5.77715	SlogP: 4.3967	Reactive groups: 0

Topological Properties
Globularity: 0.015749	Sterimol/B1: 3.01447	Sterimol/B2: 3.20806	Sterimol/B3: 3.49162
Sterimol/B4: 8.00765	Sterimol/L: 21.7274

Surface and Volume Properties
Accessible surface: 682.349	Positive charged surface: 351.617	Negative charged surface: 330.732	Volume: 358
Hydrophobic surface: 555.063	Hydrophilic surface: 127.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.