MMsINC Database Search


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MMsINC code: MMs00212049

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCOCC1

InChI:

InChI=1/C20H19ClN2O3/c21-17-9-5-4-8-16(17)14-18(20(25)23-10-12-26-13-11-23)22-19(24)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.197 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.96263	SlogP: 2.9697	Reactive groups: 0

Topological Properties
Globularity: 0.117025	Sterimol/B1: 4.00096	Sterimol/B2: 4.38319	Sterimol/B3: 4.54078
Sterimol/B4: 6.7355	Sterimol/L: 16.5167

Surface and Volume Properties
Accessible surface: 593.486	Positive charged surface: 341.448	Negative charged surface: 252.038	Volume: 343
Hydrophobic surface: 540.085	Hydrophilic surface: 53.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.