MMsINC Database Search


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MMsINC code: MMs00997384

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1-c1oc2c(n1)cc(cc2C)C

InChI:

InChI=1/C23H19ClN2O3/c1-13-10-14(2)21-20(11-13)26-23(29-21)18-12-16(6-9-19(18)24)25-22(27)15-4-7-17(28-3)8-5-15/h4-12H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.775 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.0896	SlogP: 6.02594	Reactive groups: 0

Topological Properties
Globularity: 0.0137361	Sterimol/B1: 2.14441	Sterimol/B2: 2.90388	Sterimol/B3: 3.42024
Sterimol/B4: 10.238	Sterimol/L: 20.3188

Surface and Volume Properties
Accessible surface: 684.124	Positive charged surface: 402.528	Negative charged surface: 281.595	Volume: 374.875
Hydrophobic surface: 605.618	Hydrophilic surface: 78.506

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.