MMsINC Database Search


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MMsINC code: MMs00390063

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC(C)C)ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C23H19ClN2O3/c1-14(2)28-17-7-5-6-15(12-17)22(27)25-20-13-16(10-11-18(20)24)23-26-19-8-3-4-9-21(19)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)=112.215 kcal/mol

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

Topological Properties
Globularity: 0.0194446	Sterimol/B1: 2.15704	Sterimol/B2: 4.41252	Sterimol/B3: 4.89998
Sterimol/B4: 9.17088	Sterimol/L: 19.2813

Surface and Volume Properties
Accessible surface: 696.113	Positive charged surface: 370.016	Negative charged surface: 326.097	Volume: 376.5
Hydrophobic surface: 577.426	Hydrophilic surface: 118.687

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.