MMsINC Database Search


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MMsINC code: MMs00192950

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-12-5-6-14(21-25-19-18(28-21)4-3-9-23-19)11-16(12)24-20(26)13-7-8-17(27-2)15(22)10-13/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.052 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.06716	SlogP: 5.11252	Reactive groups: 0

Topological Properties
Globularity: 0.0100764	Sterimol/B1: 2.32208	Sterimol/B2: 2.45485	Sterimol/B3: 3.52745
Sterimol/B4: 10.2724	Sterimol/L: 19.4418

Surface and Volume Properties
Accessible surface: 652.997	Positive charged surface: 379.751	Negative charged surface: 273.246	Volume: 352.875
Hydrophobic surface: 556.932	Hydrophilic surface: 96.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.