MMsINC Database Search


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MMsINC code: MMs00185099

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C21H17ClN2O3/c1-27-17-10-7-15(8-11-17)20(25)23-16-9-12-18(22)19(13-16)24-21(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.624 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.10953	SlogP: 4.8532	Reactive groups: 0

Topological Properties
Globularity: 0.02106	Sterimol/B1: 2.5287	Sterimol/B2: 2.73553	Sterimol/B3: 3.62558
Sterimol/B4: 8.97193	Sterimol/L: 19.3966

Surface and Volume Properties
Accessible surface: 644.377	Positive charged surface: 345.224	Negative charged surface: 299.153	Volume: 347.375
Hydrophobic surface: 563.781	Hydrophilic surface: 80.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.