MMsINC Database Search


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MMsINC code: MMs00153744

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1cc(\C=N\c2ccc(NC(=O)c3cc(ccc3)C)cc2)c(O)cc1

InChI:

InChI=1/C21H17ClN2O2/c1-14-3-2-4-15(11-14)21(26)24-19-8-6-18(7-9-19)23-13-16-12-17(22)5-10-20(16)25/h2-13,25H,1H3,(H,24,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6099 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -6.12587	SlogP: 5.35692	Reactive groups: 0

Topological Properties
Globularity: 0.0258172	Sterimol/B1: 2.56896	Sterimol/B2: 2.68963	Sterimol/B3: 4.71847
Sterimol/B4: 6.31497	Sterimol/L: 20.6521

Surface and Volume Properties
Accessible surface: 641.38	Positive charged surface: 333.092	Negative charged surface: 308.287	Volume: 343.25
Hydrophobic surface: 553.298	Hydrophilic surface: 88.082

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.