MMsINC Database Search


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MMsINC code: MMs01646570

Type: Neutral
Formula: C₂₃H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C23H15ClN2O3/c24-15-7-5-14(6-8-15)20-12-18(17-3-1-2-4-19(17)26-20)23(27)25-16-9-10-21-22(11-16)29-13-28-21/h1-12H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.806 kcal/mol

Physical Properties
Molecular Weight: 402.837 g/mol	logS: -7.02798	SlogP: 5.5362	Reactive groups: 0

Topological Properties
Globularity: 0.018504	Sterimol/B1: 2.62434	Sterimol/B2: 2.96491	Sterimol/B3: 3.35813
Sterimol/B4: 11.1976	Sterimol/L: 18.2688

Surface and Volume Properties
Accessible surface: 649.674	Positive charged surface: 323.904	Negative charged surface: 315.389	Volume: 360.5
Hydrophobic surface: 548.026	Hydrophilic surface: 101.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.