MMsINC Database Search


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MMsINC code: MMs02742828

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C(Nc1ccccc1C)NC(=O)c1occc1

InChI:

InChI=1/C20H17ClN2O3/c1-13-5-2-3-6-16(13)22-19(23-20(25)17-7-4-12-26-17)18(24)14-8-10-15(21)11-9-14/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)=96.449 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.74812	SlogP: 4.29232	Reactive groups: 0

Topological Properties
Globularity: 0.154702	Sterimol/B1: 2.20198	Sterimol/B2: 4.60354	Sterimol/B3: 6.31563
Sterimol/B4: 8.21823	Sterimol/L: 15.9055

Surface and Volume Properties
Accessible surface: 615.223	Positive charged surface: 283.503	Negative charged surface: 331.72	Volume: 337.75
Hydrophobic surface: 541.851	Hydrophilic surface: 73.372

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.