MMsINC Database Search


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MMsINC code: MMs00861799

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C21H16ClN3O3/c1-13-14(21-25-20-18(28-21)10-5-11-23-20)6-4-8-16(13)24-19(26)12-27-17-9-3-2-7-15(17)22/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.463 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.0936	SlogP: 4.86912	Reactive groups: 0

Topological Properties
Globularity: 0.0178034	Sterimol/B1: 2.57462	Sterimol/B2: 3.46704	Sterimol/B3: 3.54263
Sterimol/B4: 6.82745	Sterimol/L: 20.9065

Surface and Volume Properties
Accessible surface: 650.281	Positive charged surface: 358.105	Negative charged surface: 292.177	Volume: 355
Hydrophobic surface: 555.972	Hydrophilic surface: 94.309

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.