MMsINC Database Search


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MMsINC code: MMs03418538

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(OC)cc3)c2cc1

InChI:

InChI=1/C21H17ClN2O2/c1-25-15-6-4-14(5-7-15)23-21-17-9-3-13(22)11-20(17)24-19-10-8-16(26-2)12-18(19)21/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.551 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -6.27547	SlogP: 5.8022	Reactive groups: 0

Topological Properties
Globularity: 0.185838	Sterimol/B1: 1.969	Sterimol/B2: 4.40145	Sterimol/B3: 6.38165
Sterimol/B4: 10.7206	Sterimol/L: 13.8149

Surface and Volume Properties
Accessible surface: 610.034	Positive charged surface: 366.34	Negative charged surface: 237.949	Volume: 338.75
Hydrophobic surface: 548.692	Hydrophilic surface: 61.342

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.