MMsINC Database Search


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MMsINC code: MMs02784290

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccccc1NC(NC(=O)c1occc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H17ClN2O3/c1-13-8-10-14(11-9-13)18(24)19(22-16-6-3-2-5-15(16)21)23-20(25)17-7-4-12-26-17/h2-12,19,22H,1H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8155 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -6.06157	SlogP: 4.29232	Reactive groups: 0

Topological Properties
Globularity: 0.112307	Sterimol/B1: 3.38152	Sterimol/B2: 3.81959	Sterimol/B3: 5.38255
Sterimol/B4: 8.72007	Sterimol/L: 15.8447

Surface and Volume Properties
Accessible surface: 615.974	Positive charged surface: 291.754	Negative charged surface: 324.22	Volume: 337.875
Hydrophobic surface: 541.757	Hydrophilic surface: 74.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.