MMsINC Database Search


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MMsINC code: MMs00993828

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)c2cc(OCCC)ccc2)cc1

InChI:

InChI=1/C23H19ClN2O3/c1-2-12-28-19-5-3-4-16(13-19)22(27)25-18-9-6-15(7-10-18)23-26-20-14-17(24)8-11-21(20)29-23/h3-11,13-14H,2,12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6242 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -7.98419	SlogP: 6.1893	Reactive groups: 0

Topological Properties
Globularity: 0.00755842	Sterimol/B1: 2.69825	Sterimol/B2: 2.9397	Sterimol/B3: 3.4735
Sterimol/B4: 6.08465	Sterimol/L: 24.4677

Surface and Volume Properties
Accessible surface: 704.15	Positive charged surface: 383.444	Negative charged surface: 320.705	Volume: 377
Hydrophobic surface: 599.945	Hydrophilic surface: 104.205

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.