MMsINC Database Search


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MMsINC code: MMs01352875

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1ccc(-n2nc(cc2OC(=O)c2ccc(OCc3ccccc3)cc2)C)cc1

InChI:

InChI=1/C24H19ClN2O3/c1-17-15-23(27(26-17)21-11-9-20(25)10-12-21)30-24(28)19-7-13-22(14-8-19)29-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.578 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -6.83007	SlogP: 5.89872	Reactive groups: 0

Topological Properties
Globularity: 0.0303366	Sterimol/B1: 2.34531	Sterimol/B2: 3.56531	Sterimol/B3: 3.59689
Sterimol/B4: 10.9656	Sterimol/L: 20.3924

Surface and Volume Properties
Accessible surface: 723.211	Positive charged surface: 354.958	Negative charged surface: 368.253	Volume: 392.375
Hydrophobic surface: 673.742	Hydrophilic surface: 49.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.