MMsINC Database Search


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MMsINC code: MMs00390061

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2cc(OC(C)C)ccc2)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C23H19ClN2O3/c1-14(2)28-17-7-5-6-15(12-17)22(27)25-16-10-11-19(24)18(13-16)23-26-20-8-3-4-9-21(20)29-23/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.891 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.10963	SlogP: 6.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0189304	Sterimol/B1: 2.36923	Sterimol/B2: 4.42133	Sterimol/B3: 5.21974
Sterimol/B4: 7.15485	Sterimol/L: 19.6665

Surface and Volume Properties
Accessible surface: 688.923	Positive charged surface: 380.639	Negative charged surface: 308.285	Volume: 374.375
Hydrophobic surface: 575.252	Hydrophilic surface: 113.671

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.