MMsINC Database Search


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MMsINC code: MMs02975871

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1ccc(OCCC)cc1)=C

InChI:

InChI=1/C19H20ClNO2/c1-3-12-23-18-10-8-17(9-11-18)21-14(2)13-19(22)15-4-6-16(20)7-5-15/h4-11,21H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3221 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -5.03794	SlogP: 5.3274	Reactive groups: 1

Topological Properties
Globularity: 0.0823597	Sterimol/B1: 3.53676	Sterimol/B2: 4.41498	Sterimol/B3: 4.66623
Sterimol/B4: 7.87389	Sterimol/L: 16.9056

Surface and Volume Properties
Accessible surface: 622.777	Positive charged surface: 343.755	Negative charged surface: 279.021	Volume: 324.5
Hydrophobic surface: 518.829	Hydrophilic surface: 103.948

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.