MMsINC Database Search


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MMsINC code: MMs03390131

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1cc(nc(N)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H17ClN2O2/c1-2-25-20(24)18-16(13-8-10-15(21)11-9-13)12-17(23-19(18)22)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7927 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -6.42367	SlogP: 4.8279	Reactive groups: 0

Topological Properties
Globularity: 0.0671353	Sterimol/B1: 2.12118	Sterimol/B2: 3.28417	Sterimol/B3: 5.0912
Sterimol/B4: 9.01827	Sterimol/L: 16.2514

Surface and Volume Properties
Accessible surface: 608.437	Positive charged surface: 323.489	Negative charged surface: 275.98	Volume: 329.75
Hydrophobic surface: 482.405	Hydrophilic surface: 126.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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.