MMsINC Database Search


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MMsINC code: MMs00688208

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2)ccc1

InChI:

InChI=1/C21H17ClN2O3/c1-27-19-10-8-14(9-11-19)20(25)23-17-6-2-4-15(12-17)21(26)24-18-7-3-5-16(22)13-18/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)=113.385 kcal/mol

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

Topological Properties
Globularity: 0.0193617	Sterimol/B1: 3.13595	Sterimol/B2: 3.70205	Sterimol/B3: 5.05475
Sterimol/B4: 6.97939	Sterimol/L: 20.6762

Surface and Volume Properties
Accessible surface: 649.524	Positive charged surface: 344.273	Negative charged surface: 305.251	Volume: 348.5
Hydrophobic surface: 563.953	Hydrophilic surface: 85.571

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.