MMsINC Database Search


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MMsINC code: MMs02722126

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)N(Cc2cc(OC)c(OCC)cc2)CC=C)ccc1

InChI:

InChI=1/C20H23ClN2O3/c1-4-11-23(20(24)22-17-8-6-7-16(21)13-17)14-15-9-10-18(26-5-2)19(12-15)25-3/h4,6-10,12-13H,1,5,11,14H2,2-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4647 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -4.74859	SlogP: 5.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0950934	Sterimol/B1: 2.5541	Sterimol/B2: 3.31868	Sterimol/B3: 5.04004
Sterimol/B4: 8.79817	Sterimol/L: 16.2932

Surface and Volume Properties
Accessible surface: 672.917	Positive charged surface: 413.015	Negative charged surface: 259.902	Volume: 363.625
Hydrophobic surface: 558.749	Hydrophilic surface: 114.168

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.